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Mg5Bi

Alexandria ALEX

Alex-ID: agm005478686 · Space group: Cm (#8)

Basic Information

Formula
Mg5Bi
Alex-ID
agm005478686
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
147.50
ų
Cell a
6.2292
Å
Cell b
6.2292
Å
Cell c
7.9331
Å
α angle
73.36
°
β angle
73.36
°
γ angle
30.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Bi
Mg
5.00 · 83.3%
Bi
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0575
eV/atom
Formation energy
-0.0287
eV/atom
Corrected total energy
-12.0261
eV
Raw total energy
-12.0261
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8050
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_240_spg8

Decomposition

Mg3Bi2 Mg

Computed at

2023-03-21 11:36:31.809210

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: agm005478686).

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 agm005478686
data_agm005478686
_cell_length_a     6.22922
_cell_length_b     6.22922
_cell_length_c     7.93308
_cell_angle_alpha  73.36126
_cell_angle_beta   73.36126
_cell_angle_gamma  30.11400
_cell_volume       147.49879
_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 0.99478 0.99478 0.98900 1.00000
  Mg2 Mg 0.33701 0.33701 0.33296 1.00000
  Mg3 Mg 0.94114 0.94114 0.62009 1.00000
  Mg4 Mg 0.67077 0.67077 0.67081 1.00000
  Mg5 Mg 0.27926 0.27926 0.93703 1.00000
  Bi1 Bi 0.61036 0.61036 0.28344 1.00000
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