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Mg2In3Bi4

Alexandria ALEX

Alex-ID: agm005646468 · Space group: C2/m (#12)

Basic Information

Formula
Mg2In3Bi4
Alex-ID
agm005646468
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
264.45
ų
Cell a
3.4990
Å
Cell b
9.0276
Å
Cell c
8.8676
Å
α angle
77.20
°
β angle
78.62
°
γ angle
78.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2In3Bi4
Mg
2.00 · 22.2%
In
3.00 · 33.3%
Bi
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0713
eV/atom
Formation energy
-0.0053
eV/atom
Corrected total energy
-27.0698
eV
Raw total energy
-27.0698
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4315
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_844_spg12

Decomposition

Bi In Mg3Bi2

Computed at

2023-06-27 10:42:32.068493

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: agm005646468).

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 agm005646468
data_agm005646468
_cell_length_a     3.49895
_cell_length_b     9.02762
_cell_length_c     8.86764
_cell_angle_alpha  77.19771
_cell_angle_beta   78.62160
_cell_angle_gamma  78.82586
_cell_volume       264.45245
_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 0.29036 0.07799 0.34129 1.00000
  Mg2 Mg 0.70964 0.92201 0.65871 1.00000
  In1 In 0.37778 0.56721 0.67723 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.62222 0.43279 0.32277 1.00000
  Bi1 Bi 0.32797 0.30684 0.03721 1.00000
  Bi2 Bi 0.67203 0.69316 0.96279 1.00000
  Bi3 Bi 0.07146 0.21507 0.64200 1.00000
  Bi4 Bi 0.92854 0.78493 0.35800 1.00000
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