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Mg3SnBi2

Alexandria ALEX

Alex-ID: agm005877441 · Space group: Ibam (#72)

Basic Information

Formula
Mg3SnBi2
Alex-ID
agm005877441
Elements
3
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
362.78
ų
Cell a
8.5165
Å
Cell b
6.7358
Å
Cell c
8.3349
Å
α angle
113.83
°
β angle
120.72
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3SnBi2
Mg
6.00 · 50.0%
Sn
2.00 · 16.7%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0984
eV/atom
Formation energy
-0.0739
eV/atom
Corrected total energy
-33.9843
eV
Raw total energy
-33.9843
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0320
eV
DOS at Fermi level
5.2828
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_888_spg72

Decomposition

Sn Mg3Bi2

Computed at

2023-08-22 15:26:12.228352

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: agm005877441).

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 agm005877441
data_agm005877441
_cell_length_a     8.51647
_cell_length_b     6.73578
_cell_length_c     8.33486
_cell_angle_alpha  113.83306
_cell_angle_beta   120.72340
_cell_angle_gamma  90.00000
_cell_volume       362.78411
_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
  Mg1 Mg 0.50000 0.25000 0.00000 1.00000
  Mg2 Mg 0.50000 0.75000 0.00000 1.00000
  Mg3 Mg 0.79385 0.04384 0.58769 1.00000
  Mg4 Mg 0.20616 0.45616 0.41231 1.00000
  Mg5 Mg 0.20615 0.95616 0.41231 1.00000
  Mg6 Mg 0.79384 0.54384 0.58769 1.00000
  Sn1 Sn 0.00000 0.50000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.54398 0.35406 0.70812 1.00000
  Bi2 Bi 0.83586 0.14594 0.29188 1.00000
  Bi3 Bi 0.16414 0.85406 0.70812 1.00000
  Bi4 Bi 0.45602 0.64594 0.29188 1.00000
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