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Ga3(SnBi)4

Alexandria ALEX

Alex-ID: agm009643263 · Space group: P-1 (#2)

Basic Information

Formula
Ga3(SnBi)4
Alex-ID
agm009643263
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
313.49
ų
Cell a
4.3712
Å
Cell b
4.9571
Å
Cell c
15.0115
Å
α angle
85.16
°
β angle
104.57
°
γ angle
93.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3(SnBi)4
Ga
3.00 · 27.3%
Sn
4.00 · 36.4%
Bi
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0886
eV/atom
Formation energy
0.0886
eV/atom
Corrected total energy
-39.6483
eV
Raw total energy
-39.6483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2309
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_136_spg12

Decomposition

Ga Sn Bi

Computed at

2024-03-25 19:23:18.612569

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: agm009643263).

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 agm009643263
data_agm009643263
_cell_length_a     4.37117
_cell_length_b     4.95714
_cell_length_c     15.01148
_cell_angle_alpha  85.16103
_cell_angle_beta   104.56905
_cell_angle_gamma  93.22870
_cell_volume       313.48727
_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 0.36094 0.06197 0.72829 1.00000
  Ga2 Ga 0.63906 0.93803 0.27171 1.00000
  Ga3 Ga 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 0.91646 0.76099 0.82581 1.00000
  Sn2 Sn 0.72094 0.17480 0.44491 1.00000
  Sn3 Sn 0.27906 0.82520 0.55509 1.00000
  Sn4 Sn 0.08354 0.23901 0.17419 1.00000
  Bi1 Bi 0.45143 0.34734 0.90281 1.00000
  Bi2 Bi 0.54857 0.65266 0.09719 1.00000
  Bi3 Bi 0.17883 0.57241 0.35811 1.00000
  Bi4 Bi 0.82117 0.42759 0.64189 1.00000
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