[CP2K-user] [CP2K:21306] Building 2x2x2 TiNi crystal

[Krack Matthias]

Hi Vee

materials databases like https://legacy.materialsproject.org/materials/mp-571/ allow for the download of structure files in various formats which can be edited with free codes like VESTA<https://jp-minerals.org/vesta/en/>.

Best

Matthias

From: cp2k at googlegroups.com <cp2k at googlegroups.com> on behalf of Vee Mvuleni <mvuvee at gmail.com>
Date: Wednesday, 26 March 2025 at 13:25
To: cp2k <cp2k at googlegroups.com>
Subject: [CP2K:21305] Building 2x2x2 TiNi crystal
Dear everyone,

I hope all is well with all of you and i am bit nervous since i just joined the group i hope someone respond to my question. I need assistance with building a 2x2x2 TiNi crystal. I initially built a unit cell which had Ti at the corners and Ni at the center. I then converted it to a 2x2x2 super cell. Now the problem starts because the structure showed something like the picture attached, which doesn't display the correct number of atoms(the one i think it should be) and the cell formular says Ti8Ni8. How many atoms should my structure really have?

I would really appreciate your assistance in this matter.
Thank you in advance

Kind regards
Vee
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