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MgBi2

Alexandria ALEX

Alex-ID: agm005287765 · Space group: Cmcm (#63)

Basic Information

Formula
MgBi2
Alex-ID
agm005287765
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
178.13
ų
Cell a
6.5665
Å
Cell b
6.5665
Å
Cell c
5.3970
Å
α angle
90.00
°
β angle
90.00
°
γ angle
130.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgBi2
Mg
2.00 · 33.3%
Bi
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0878
eV/atom
Formation energy
-0.0270
eV/atom
Corrected total energy
-18.8753
eV
Raw total energy
-18.8753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0275
eV
DOS at Fermi level
3.2266
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3282_spg12

Decomposition

Mg3Bi2 Bi

Computed at

2023-04-20 21:13:10.753441

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: agm005287765).

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 agm005287765
data_agm005287765
_cell_length_a     6.56654
_cell_length_b     6.56654
_cell_length_c     5.39704
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  130.05331
_cell_volume       178.13237
_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 0.69764 0.69764 0.75000 1.00000
  Mg2 Mg 0.30236 0.30236 0.25000 1.00000
  Bi1 Bi 0.33898 0.06977 0.75000 1.00000
  Bi2 Bi 0.06977 0.33898 0.75000 1.00000
  Bi3 Bi 0.93023 0.66102 0.25000 1.00000
  Bi4 Bi 0.66102 0.93023 0.25000 1.00000
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