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I just wonder if there are any chemistry drawing software to draw a hybrid perovskite structure ?

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    $\begingroup$ +1 Welcome to our forum! $\endgroup$
    – Camps
    Commented Jan 23 at 15:41

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You can accomplish this with VESTA, free software created by JP-Minerals. If you know the space group for your perovskite, you can create a new structure, go to the "Unit cell" tab, and select the space group and set the unit cell size. Then, you would go to the "Structure parameters" tab, where you can enter the species of each atom, an arbitrary name ("Label") for each atom, and the atom's location. You will not have to enter every atom as the space group will populate the cell with symmetry.

However, it can be difficult to predict how a space group will populate a unit cell with atoms in VESTA. I recommend creating the cell even more manually --- create a new structure and select "Custom" or "Triclinic" to get space group 1, a.k.a. P1 (no symmetry). Don't forget to set the unit cell size. Then, you can add your atoms the in "Structure parameters", but you will need to add each atom in your basis/motif as symmetry will not copy the atoms to other places in the cell.

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    $\begingroup$ +1 Welcome to our forum! $\endgroup$
    – Camps
    Commented Jan 23 at 15:50
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If you know the crystal information (Space group, Wyckoff positions, cell parameters, types of atoms, etc.), it is straight forward to create the CIF file by hand.

I recommend you to read this guide: Short Guide to CIFs.

Otherwise, if you have no clue about the crystal structure of your material, I recommend using a package like USPEX, a software capable to do crystal predictions with arbitrary P-T conditions by knowing only chemical composition of the material. It interface to several other software like VASP, SIESTA, GULP, Quantum Espresso, CP2K, CASTEP, LAMMPS, among others.

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  • $\begingroup$ Do you have a recommendation for a program that I should use if I want to replace the organic part of perovskites of an existing CIF file? $\endgroup$
    – Cho-Hee
    Commented Jan 23 at 18:41
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    $\begingroup$ @Cho-Hee It is more appropriate to ask new questions in new posts. This way our 7500+ users can see it an answer it, and they will have more space than what is available in a comment box. See this. $\endgroup$ Commented Jan 23 at 20:16

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