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Cr(GaBr2)6

Alexandria ALEX

Alex-ID: agm006116471 · Space group: R-3 (#148)

Basic Information

Formula
Cr(GaBr2)6
Alex-ID
agm006116471
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
650.79
ų
Cell a
10.8802
Å
Cell b
10.8811
Å
Cell c
10.8806
Å
α angle
116.00
°
β angle
115.99
°
γ angle
116.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr(GaBr2)6
Cr
1.00 · 5.3%
Ga
6.00 · 31.6%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2652
eV/atom
Formation energy
-0.4512
eV/atom
Corrected total energy
-56.4461
eV
Raw total energy
-56.4461
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
6.7213
Total magnetisation
3.4733
μB

Additional Information

Prototype ID

AB6C12_185_spg148

Decomposition

Cr3Ga GaBr2 CrBr3

Computed at

2023-08-25 18:09:28.136388

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006116471).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm006116471
data_agm006116471
_cell_length_a     10.88024
_cell_length_b     10.88109
_cell_length_c     10.88058
_cell_angle_alpha  115.99808
_cell_angle_beta   115.99369
_cell_angle_gamma  115.99640
_cell_volume       650.78851
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Cr1 Cr 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.12694 0.29874 0.34270 1.00000
  Ga2 Ga 0.70127 0.65733 0.87308 1.00000
  Ga3 Ga 0.65731 0.87308 0.70126 1.00000
  Ga4 Ga 0.87306 0.70126 0.65730 1.00000
  Ga5 Ga 0.29873 0.34267 0.12692 1.00000
  Ga6 Ga 0.34269 0.12692 0.29874 1.00000
  Br1 Br 0.54357 0.29506 0.66352 1.00000
  Br2 Br 0.29507 0.66353 0.54358 1.00000
  Br3 Br 0.66354 0.54358 0.29507 1.00000
  Br4 Br 0.45643 0.70494 0.33648 1.00000
  Br5 Br 0.70493 0.33647 0.45642 1.00000
  Br6 Br 0.33646 0.45642 0.70493 1.00000
  Br7 Br 0.07696 0.15856 0.77027 1.00000
  Br8 Br 0.22972 0.92305 0.84143 1.00000
  Br9 Br 0.84142 0.22972 0.92304 1.00000
  Br10 Br 0.92304 0.84144 0.22973 1.00000
  Br11 Br 0.77028 0.07695 0.15856 1.00000
  Br12 Br 0.15858 0.77028 0.07696 1.00000
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