BaCaCu (P3m1) - relaxed

Name: BaCaCu (P3m1) - relaxed
Creator: mmoderwell
License: https://en.wikipedia.org/wiki/All_rights_reserved

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -7.8531 eV; energy change = -0.0127 eV; symmetry: P3m1 → P3m1

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.cif file

1 input asset

BaCaCu (P3m1)
.cif file
BaCaCu (space group: P3m1 #156, crystal system: trigonal, point group: 3m)
3mo

3 derivative assets

BaCaCu phase diagram
.html file
Phase diagram of BaCaCu; e_above_hull: 0.153296 eV/atom; predicted_stable: False
3mo
BaCaCu (P3m1) - relaxed - phonon dispersion
Image file
Phonon band structure (supercell [2, 2, 2], Δ=0.01 Å)
3mo
BaCaCu (P3m1) - relaxed - 2x2x2 supercell
.cif file
Supercell 2x2x2 of BaCaCu (Space group: P3m1, 48 symmetry operations)
3mo

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