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Mg2Ga7Bi3

Alexandria ALEX

Alex-ID: agm024575057 · Space group: R-3m (#166)

Basic Information

Formula
Mg2Ga7Bi3
Alex-ID
agm024575057
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
273.92
ų
Cell a
10.4045
Å
Cell b
10.4045
Å
Cell c
10.4045
Å
α angle
31.56
°
β angle
31.56
°
γ angle
31.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2Ga7Bi3
Mg
2.00 · 16.7%
Ga
7.00 · 58.3%
Bi
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1063
eV/atom
Formation energy
0.0318
eV/atom
Corrected total energy
-35.6561
eV
Raw total energy
-35.6561
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1600
eV
DOS at Fermi level
6.2669
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_319_spg12

Decomposition

Mg2Ga5 Bi Ga

Computed at

2025-05-17 00:08:23

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: agm024575057).

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 agm024575057
data_agm024575057
_cell_length_a     10.40452
_cell_length_b     10.40452
_cell_length_c     10.40452
_cell_angle_alpha  31.55823
_cell_angle_beta   31.55823
_cell_angle_gamma  31.55823
_cell_volume       273.92341
_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 0.33382 0.33382 0.33382 1.00000
  Mg2 Mg 0.66618 0.66618 0.66618 1.00000
  Ga1 Ga 0.50000 0.50000 0.50000 1.00000
  Ga2 Ga 0.08294 0.58473 0.58473 1.00000
  Ga3 Ga 0.58473 0.58473 0.08294 1.00000
  Ga4 Ga 0.58473 0.08294 0.58473 1.00000
  Ga5 Ga 0.91706 0.41527 0.41527 1.00000
  Ga6 Ga 0.41527 0.91706 0.41527 1.00000
  Ga7 Ga 0.41527 0.41527 0.91706 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.13758 0.13758 0.13758 1.00000
  Bi3 Bi 0.86242 0.86242 0.86242 1.00000
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