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Ga12H4Br

Alexandria ALEX

Alex-ID: agm099444469 · Space group: P1 (#1)

Basic Information

Formula
Ga12H4Br
Alex-ID
agm099444469
Elements
3
Sites
17
Space group
P1 (#1)
Crystal system
triclinic
Volume
331.11
ų
Cell a
4.3686
Å
Cell b
9.3325
Å
Cell c
8.1621
Å
α angle
94.09
°
β angle
86.14
°
γ angle
91.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga12H4Br
Ga
12.00 · 70.6%
H
4.00 · 23.5%
Br
1.00 · 5.9%

Energy & Stability

Energy above hull
0.1491
eV/atom
Formation energy
0.0598
eV/atom
Corrected total energy
-49.9671
eV
Raw total energy
-49.9671
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C12_838_spg1

Decomposition

GaH6Br Ga GaBr

Computed at

2025-04-22 05:24:52

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: agm099444469).

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 agm099444469
data_agm099444469
_cell_length_a     4.36864
_cell_length_b     9.33247
_cell_length_c     8.16210
_cell_angle_alpha  94.08684
_cell_angle_beta   86.13723
_cell_angle_gamma  91.37849
_cell_volume       331.10844
_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
  Ga1 Ga 0.22161 0.09741 0.91451 1.00000
  Ga2 Ga 0.56761 0.65019 0.90772 1.00000
  Ga3 Ga 0.49788 0.28262 0.43156 1.00000
  Ga4 Ga 0.58645 0.58520 0.47851 1.00000
  Ga5 Ga 0.47309 0.94558 0.43494 1.00000
  Ga6 Ga 0.51449 0.71216 0.21721 1.00000
  Ga7 Ga 0.69142 0.02474 0.73078 1.00000
  Ga8 Ga 0.49624 0.41143 0.74324 1.00000
  Ga9 Ga 0.97078 0.11596 0.43103 1.00000
  Ga10 Ga 0.01690 0.87008 0.23067 1.00000
  Ga11 Ga 0.99521 0.27488 0.71481 1.00000
  Ga12 Ga 0.19664 0.74262 0.68836 1.00000
  H1 H 0.08341 0.98408 0.06083 1.00000
  H2 H 0.95447 0.67969 0.85388 1.00000
  H3 H 0.97964 0.90010 0.73770 1.00000
  H4 H 0.93888 0.65741 0.54750 1.00000
  Br1 Br 0.31527 0.31583 0.12677 1.00000
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