Navigation

HEAS Data Platform · Materials Science Database

GaBiCl

Alexandria ALEX

Alex-ID: agm003600166 · Space group: P2_1/m (#11)

Basic Information

Formula
GaBiCl
Alex-ID
agm003600166
Elements
3
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
181.69
ų
Cell a
4.2693
Å
Cell b
6.1366
Å
Cell c
7.0952
Å
α angle
102.20
°
β angle
90.01
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
GaBiCl
Ga
2.00 · 33.3%
Bi
2.00 · 33.3%
Cl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1427
eV/atom
Formation energy
-0.5661
eV/atom
Corrected total energy
-19.7246
eV
Raw total energy
-19.7246
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0767
eV
DOS at Fermi level
0.8057
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_4890_spg11

Decomposition

Ga Bi GaCl2

Computed at

2022-03-06 13:16:02.365250

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: agm003600166).

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 agm003600166
data_agm003600166
_cell_length_a     4.26931
_cell_length_b     6.13665
_cell_length_c     7.09521
_cell_angle_alpha  102.19798
_cell_angle_beta   90.00982
_cell_angle_gamma  89.99161
_cell_volume       181.69217
_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 0.59766 0.63746 0.45165 1.00000
  Ga2 Ga 0.09762 0.93480 0.90230 1.00000
  Bi1 Bi 0.09775 0.49546 0.67394 1.00000
  Bi2 Bi 0.59781 0.07703 0.67996 1.00000
  Cl1 Cl 0.09833 0.04271 0.21785 1.00000
  Cl2 Cl 0.59836 0.53034 0.13601 1.00000
Get direct link