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Ga2(CoBi)3

Alexandria ALEX

Alex-ID: agm009070168 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
Ga2(CoBi)3
Alex-ID
agm009070168
Elements
3
Sites
32
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
623.53
ų
Cell a
6.6472
Å
Cell b
6.6235
Å
Cell c
14.1621
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2(CoBi)3
Ga
8.00 · 25.0%
Co
12.00 · 37.5%
Bi
12.00 · 37.5%

Energy & Stability

Energy above hull
0.2614
eV/atom
Formation energy
0.1263
eV/atom
Corrected total energy
-152.2502
eV
Raw total energy
-152.2502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
25.5130
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A2B3C3_8_spg62

Decomposition

GaCo Co Bi

Computed at

2024-05-28 19:00:44.362853

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: agm009070168).

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 agm009070168
data_agm009070168
_cell_length_a     6.64724
_cell_length_b     6.62354
_cell_length_c     14.16213
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       623.53396
_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 0.31256 0.70434 0.94312 1.00000
  Ga2 Ga 0.81256 0.79566 0.05688 1.00000
  Ga3 Ga 0.68744 0.29566 0.44312 1.00000
  Ga4 Ga 0.18744 0.20434 0.55688 1.00000
  Ga5 Ga 0.68744 0.29566 0.05688 1.00000
  Ga6 Ga 0.18744 0.20434 0.94312 1.00000
  Ga7 Ga 0.31256 0.70434 0.55688 1.00000
  Ga8 Ga 0.81256 0.79566 0.44312 1.00000
  Co1 Co 0.52627 0.73562 0.75000 1.00000
  Co2 Co 0.02627 0.76438 0.25000 1.00000
  Co3 Co 0.47373 0.26438 0.25000 1.00000
  Co4 Co 0.97373 0.23562 0.75000 1.00000
  Co5 Co 0.01204 0.89466 0.92113 1.00000
  Co6 Co 0.51204 0.60534 0.07887 1.00000
  Co7 Co 0.98796 0.10534 0.42113 1.00000
  Co8 Co 0.48796 0.39466 0.57887 1.00000
  Co9 Co 0.98796 0.10534 0.07887 1.00000
  Co10 Co 0.48796 0.39466 0.92113 1.00000
  Co11 Co 0.01204 0.89466 0.57887 1.00000
  Co12 Co 0.51204 0.60534 0.42113 1.00000
  Bi1 Bi 0.66967 0.05276 0.86151 1.00000
  Bi2 Bi 0.16967 0.44724 0.13849 1.00000
  Bi3 Bi 0.33033 0.94724 0.36151 1.00000
  Bi4 Bi 0.83033 0.55276 0.63849 1.00000
  Bi5 Bi 0.33033 0.94724 0.13849 1.00000
  Bi6 Bi 0.83033 0.55276 0.86151 1.00000
  Bi7 Bi 0.66967 0.05276 0.63849 1.00000
  Bi8 Bi 0.16967 0.44724 0.36151 1.00000
  Bi9 Bi 0.16991 0.89612 0.75000 1.00000
  Bi10 Bi 0.66991 0.60388 0.25000 1.00000
  Bi11 Bi 0.83009 0.10388 0.25000 1.00000
  Bi12 Bi 0.33009 0.39612 0.75000 1.00000
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