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Ga2SnBi

Alexandria ALEX

Alex-ID: agm005802216 · Space group: P2_1/m (#11)

Basic Information

Formula
Ga2SnBi
Alex-ID
agm005802216
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
212.73
ų
Cell a
4.2415
Å
Cell b
5.7627
Å
Cell c
10.2640
Å
α angle
122.01
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga2SnBi
Ga
4.00 · 50.0%
Sn
2.00 · 25.0%
Bi
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0738
eV/atom
Formation energy
0.0738
eV/atom
Corrected total energy
-27.2943
eV
Raw total energy
-27.2943
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0058
eV
DOS at Fermi level
2.5443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_930_spg11

Decomposition

Ga Sn Bi

Computed at

2023-07-12 02:19:20.525705

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: agm005802216).

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 agm005802216
data_agm005802216
_cell_length_a     4.24148
_cell_length_b     5.76268
_cell_length_c     10.26396
_cell_angle_alpha  122.00962
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       212.73130
_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 0.75000 0.19236 0.55549 1.00000
  Ga2 Ga 0.25000 0.80764 0.44451 1.00000
  Ga3 Ga 0.75000 0.71294 0.58773 1.00000
  Ga4 Ga 0.25000 0.28706 0.41227 1.00000
  Sn1 Sn 0.75000 0.73031 0.20062 1.00000
  Sn2 Sn 0.25000 0.26969 0.79938 1.00000
  Bi1 Bi 0.75000 0.74751 0.89100 1.00000
  Bi2 Bi 0.25000 0.25249 0.10900 1.00000
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