How do I build this crystal structure in computing programs?

In summary, the conversation discusses the difficulties of building a Ti2Ni crystal structure in FD-3M spacegroup using a crystal building program. The user encountered issues with adding atoms at the correct position and suspects that the problem may be caused by incorrect atomic coordinates or space group selection. They have provided a .cif file for further examination.
  • #1
Kingkill33
2
0
It's Ti2Ni, which is in FD-3M spacegroup.

I have its .cif file which can be loaded by many crystal building program. So I try to build the structure according to the loaded images.

I started building a structure with FD-3M lattice. But when I tried to add atoms at the position read from the loaded structure (I click on the atoms of the loaded structure so it tells me the position of this atom in the lattice),
in my own builder, the positions of the automatically added atoms (besides the one I added) are different from the loaded structures.

For examples, I read there is a Ti atom at position (0.25, 0.75, 0.5) fractional coordinate. But if I add this one, there are some extra Ti atoms coming out, which is also wrong compared to the loaded structure.

I successfully built some body centered cubic crystal structures (which is also easy) but not this one...

I've uploaded its .cif file if someone can take a look at it.
 
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  • #2
This problem might be caused by the lattice parameter and/or atomic coordinates.The lattice parameter looks fine, but I think the atomic coordinates are wrong. So I suggest you to check the accuracy of the atomic coordinates and make sure that it matches the ones in the original .cif file. Also, make sure that your crystal builder is using the correct space group for the structure.
 

1. How do I choose the appropriate software for building crystal structures?

There are several software programs available for building crystal structures, each with its own features and capabilities. It is important to consider your specific needs and the type of crystal structure you are trying to build when selecting a program. Some popular options include VESTA, Materials Studio, and CrystalMaker.

2. What are the basic steps for building a crystal structure in a computing program?

The general steps for building a crystal structure in a computing program are:
1. Import or generate the crystal structure coordinates.
2. Define the unit cell parameters.
3. Specify the space group symmetry.
4. Add atoms or molecules to the unit cell.
5. Optimize the structure to minimize energy.
6. Save the final structure in the desired format.

3. Can I visualize the crystal structure in 3D while building it in a computing program?

Yes, most crystal structure building programs have a 3D visualization feature that allows you to see the structure as you build it. This can be helpful for checking the orientation and arrangement of atoms or molecules in the unit cell.

4. How can I add defects or impurities to my crystal structure in a computing program?

To add defects or impurities to a crystal structure, you can manually replace atoms or molecules in the unit cell with different species. Some programs also have tools specifically designed for introducing defects, such as point defects or dislocations, into crystal structures.

5. Is there a way to calculate the physical properties of my crystal structure using a computing program?

Yes, many crystal structure building programs have additional features for calculating physical properties such as density, lattice parameters, and elastic constants. These calculations can provide valuable insights into the behavior of the crystal structure under different conditions.

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