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Mg4In3Bi2

Alexandria ALEX

Alex-ID: agm005640130 · Space group: C2/m (#12)

Basic Information

Formula
Mg4In3Bi2
Alex-ID
agm005640130
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
234.90
ų
Cell a
4.8783
Å
Cell b
5.4396
Å
Cell c
9.9892
Å
α angle
82.08
°
β angle
89.50
°
γ angle
63.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg4In3Bi2
Mg
4.00 · 44.4%
In
3.00 · 33.3%
Bi
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0721
eV/atom
Formation energy
-0.0641
eV/atom
Corrected total energy
-23.0263
eV
Raw total energy
-23.0263
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5993
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_138_spg12

Decomposition

MgIn6 Mg4In3 Mg3Bi2

Computed at

2023-06-27 11:07:42.761591

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: agm005640130).

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 agm005640130
data_agm005640130
_cell_length_a     4.87828
_cell_length_b     5.43964
_cell_length_c     9.98924
_cell_angle_alpha  82.08011
_cell_angle_beta   89.49787
_cell_angle_gamma  63.67130
_cell_volume       234.90185
_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 0.65071 0.69421 0.88113 1.00000
  Mg2 Mg 0.00929 0.98423 0.33741 1.00000
  Mg3 Mg 0.99071 0.01577 0.66259 1.00000
  Mg4 Mg 0.34929 0.30579 0.11887 1.00000
  In1 In 0.33810 0.32585 0.45011 1.00000
  In2 In 0.00000 0.00000 0.00000 1.00000
  In3 In 0.66190 0.67415 0.54989 1.00000
  Bi1 Bi 0.32028 0.35867 0.79859 1.00000
  Bi2 Bi 0.67972 0.64133 0.20141 1.00000
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