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Mg5Ga3Bi

Alexandria ALEX

Alex-ID: agm072484232 · Space group: P6/mmm (#191)

Basic Information

Formula
Mg5Ga3Bi
Alex-ID
agm072484232
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
207.81
ų
Cell a
5.5932
Å
Cell b
5.5932
Å
Cell c
7.6703
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg5Ga3Bi
Mg
5.00 · 55.6%
Ga
3.00 · 33.3%
Bi
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1665
eV/atom
Formation energy
-0.0002
eV/atom
Corrected total energy
-20.9441
eV
Raw total energy
-20.9441
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0880
eV
DOS at Fermi level
5.9908
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1256_spg191

Decomposition

MgGa Mg2Ga Mg3Bi2

Computed at

2024-09-24 13:32:55.066572

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: agm072484232).

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 agm072484232
data_agm072484232
_cell_length_a     5.59324
_cell_length_b     5.59324
_cell_length_c     7.67026
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       207.81066
_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 0.00000 0.00000 0.50000 1.00000
  Mg2 Mg 0.66667 0.33333 0.80848 1.00000
  Mg3 Mg 0.33333 0.66667 0.19152 1.00000
  Mg4 Mg 0.33333 0.66667 0.80848 1.00000
  Mg5 Mg 0.66667 0.33333 0.19152 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.50000 0.00000 0.50000 1.00000
  Ga3 Ga 0.00000 0.50000 0.50000 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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