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Mg2Bi

Alexandria ALEX

Alex-ID: agm005286343 · Space group: C2/m (#12)

Basic Information

Formula
Mg2Bi
Alex-ID
agm005286343
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
156.26
ų
Cell a
6.3369
Å
Cell b
6.3369
Å
Cell c
8.6178
Å
α angle
63.97
°
β angle
63.97
°
γ angle
30.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Bi
Mg
4.00 · 66.7%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1032
eV/atom
Formation energy
-0.0691
eV/atom
Corrected total energy
-14.5552
eV
Raw total energy
-14.5552
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0436
eV
DOS at Fermi level
1.5716
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3147_spg12

Decomposition

Mg3Bi2 Mg

Computed at

2023-04-20 21:05:21.558507

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: agm005286343).

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 agm005286343
data_agm005286343
_cell_length_a     6.33691
_cell_length_b     6.33691
_cell_length_c     8.61776
_cell_angle_alpha  63.96610
_cell_angle_beta   63.96610
_cell_angle_gamma  30.46627
_cell_volume       156.25815
_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 0.84588 0.84588 0.15406 1.00000
  Mg2 Mg 0.14931 0.14931 0.47612 1.00000
  Mg3 Mg 0.85069 0.85069 0.52388 1.00000
  Mg4 Mg 0.15412 0.15412 0.84594 1.00000
  Bi1 Bi 0.56782 0.56782 0.20405 1.00000
  Bi2 Bi 0.43218 0.43218 0.79595 1.00000
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