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Mg3InBi3

Alexandria ALEX

Alex-ID: agm005404537 · Space group: Pm-3n (#223)

Basic Information

Formula
Mg3InBi3
Alex-ID
agm005404537
Elements
3
Sites
14
Space group
Pm-3n (#223)
Crystal system
cubic
Volume
542.05
ų
Cell a
8.1536
Å
Cell b
8.1536
Å
Cell c
8.1536
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg3InBi3
Mg
6.00 · 42.9%
Bi
6.00 · 42.9%
In
2.00 · 14.3%

Energy & Stability

Energy above hull
0.3379
eV/atom
Formation energy
0.1902
eV/atom
Corrected total energy
-35.7304
eV
Raw total energy
-35.7304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
21.1412
Total magnetisation
0.0014
μB

Additional Information

Prototype ID

AB3C3_138_spg223

Decomposition

Bi In Mg3Bi2

Computed at

2022-10-05 01:40:40

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: agm005404537).

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 agm005404537
data_agm005404537
_cell_length_a     8.15356
_cell_length_b     8.15356
_cell_length_c     8.15356
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       542.05233
_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 0.25000 0.50000 1.00000
  Mg2 Mg 0.00000 0.75000 0.50000 1.00000
  Mg3 Mg 0.50000 0.00000 0.75000 1.00000
  Mg4 Mg 0.75000 0.50000 0.00000 1.00000
  Mg5 Mg 0.50000 0.00000 0.25000 1.00000
  Mg6 Mg 0.25000 0.50000 0.00000 1.00000
  Bi1 Bi 0.25000 0.00000 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.25000 1.00000
  Bi3 Bi 0.50000 0.75000 0.00000 1.00000
  Bi4 Bi 0.75000 0.00000 0.50000 1.00000
  Bi5 Bi 0.00000 0.50000 0.75000 1.00000
  Bi6 Bi 0.50000 0.25000 0.00000 1.00000
  In1 In 0.50000 0.50000 0.50000 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
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