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MgGaBi

Alexandria ALEX

Alex-ID: agm005692229 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
MgGaBi
Alex-ID
agm005692229
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
157.42
ų
Cell a
3.6780
Å
Cell b
3.6780
Å
Cell c
11.8008
Å
α angle
83.25
°
β angle
96.75
°
γ angle
90.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgGaBi
Mg
2.00 · 33.3%
Ga
2.00 · 33.3%
Bi
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
0.0029
eV/atom
Corrected total energy
-16.9926
eV
Raw total energy
-16.9926
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
2.9145
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_9279_spg12

Decomposition

Mg2Ga5 Bi Mg3Bi2

Computed at

2023-06-17 19:46:03.950137

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: agm005692229).

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 agm005692229
data_agm005692229
_cell_length_a     3.67799
_cell_length_b     3.67797
_cell_length_c     11.80085
_cell_angle_alpha  83.24710
_cell_angle_beta   96.75295
_cell_angle_gamma  90.03856
_cell_volume       157.41518
_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 0.83754 0.16246 0.20061 1.00000
  Mg2 Mg 0.16246 0.83754 0.79939 1.00000
  Ga1 Ga 0.74973 0.74973 0.00000 1.00000
  Ga2 Ga 0.25027 0.25027 1.00000 1.00000
  Bi1 Bi 0.41427 0.58573 0.36286 1.00000
  Bi2 Bi 0.58573 0.41427 0.63714 1.00000
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