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GaBiH

Alexandria ALEX

Alex-ID: agm005647548 · Space group: P-1 (#2)

Basic Information

Formula
GaBiH
Alex-ID
agm005647548
Elements
3
Sites
6
Space group
P-1 (#2)
Crystal system
triclinic
Volume
128.11
ų
Cell a
4.6903
Å
Cell b
6.4968
Å
Cell c
15.5127
Å
α angle
16.37
°
β angle
77.64
°
γ angle
75.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaBiH
Ga
2.00 · 33.3%
Bi
2.00 · 33.3%
H
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1539
eV/atom
Formation energy
0.1325
eV/atom
Corrected total energy
-19.5050
eV
Raw total energy
-19.5050
eV

Electronic Structure

Indirect band gap
0.0159
eV
Direct band gap
0.5365
eV
DOS at Fermi level
0.2090
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_10876_spg2

Decomposition

BiH2 Ga Bi

Computed at

2023-06-17 15:01:55.684497

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: agm005647548).

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 agm005647548
data_agm005647548
_cell_length_a     4.69031
_cell_length_b     6.49682
_cell_length_c     15.51273
_cell_angle_alpha  16.37085
_cell_angle_beta   77.63818
_cell_angle_gamma  75.28914
_cell_volume       128.10635
_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 0.03364 0.93145 0.20226 1.00000
  Ga2 Ga 0.51251 0.35261 0.46936 1.00000
  Bi1 Bi 0.57813 0.55266 0.10886 1.00000
  Bi2 Bi 0.96801 0.73141 0.56278 1.00000
  H1 H 0.54146 0.74641 0.78472 1.00000
  H2 H 0.00468 0.53763 0.88691 1.00000
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