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Ca2Ga2Br7

Alexandria ALEX

Alex-ID: agm003317876 · Space group: C2/m (#12)

Basic Information

Formula
Ca2Ga2Br7
Alex-ID
agm003317876
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
518.98
ų
Cell a
10.5310
Å
Cell b
7.4276
Å
Cell c
7.4276
Å
α angle
116.20
°
β angle
87.15
°
γ angle
87.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2Ga2Br7
Ca
2.00 · 18.2%
Ga
2.00 · 18.2%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.1273
eV/atom
Formation energy
-1.2974
eV/atom
Corrected total energy
-36.0447
eV
Raw total energy
-36.0447
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.0472
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A2B2C7_310_spg12

Decomposition

GaBr GaBr2 CaBr2

Computed at

2022-01-22 07:17:21.934633

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: agm003317876).

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 agm003317876
data_agm003317876
_cell_length_a     10.53104
_cell_length_b     7.42762
_cell_length_c     7.42762
_cell_angle_alpha  116.20324
_cell_angle_beta   87.15367
_cell_angle_gamma  87.15367
_cell_volume       518.97972
_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
  Ca1 Ca 1.00000 0.33104 0.66896 1.00000
  Ca2 Ca 0.00000 0.66896 0.33104 1.00000
  Ga1 Ga 0.30154 0.23375 0.23375 1.00000
  Ga2 Ga 0.69846 0.76625 0.76625 1.00000
  Br1 Br 0.84937 0.00328 0.65739 1.00000
  Br2 Br 0.15063 0.34261 0.99672 1.00000
  Br3 Br 0.15063 0.99672 0.34261 1.00000
  Br4 Br 0.84937 0.65739 0.00328 1.00000
  Br5 Br 0.50000 0.00000 0.00000 1.00000
  Br6 Br 0.17426 0.57888 0.57888 1.00000
  Br7 Br 0.82574 0.42112 0.42112 1.00000
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