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Mg2In4Bi5

Alexandria ALEX

Alex-ID: agm005684061 · Space group: C2/m (#12)

Basic Information

Formula
Mg2In4Bi5
Alex-ID
agm005684061
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
337.62
ų
Cell a
6.1028
Å
Cell b
6.1028
Å
Cell c
9.6797
Å
α angle
96.43
°
β angle
96.43
°
γ angle
70.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mg2In4Bi5
Mg
2.00 · 18.2%
In
4.00 · 36.4%
Bi
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1071
eV/atom
Formation energy
0.0445
eV/atom
Corrected total energy
-33.1836
eV
Raw total energy
-33.1836
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_955_spg12

Decomposition

Bi In Mg3Bi2

Computed at

2023-06-22 02:40:30.312188

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: agm005684061).

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 agm005684061
data_agm005684061
_cell_length_a     6.10283
_cell_length_b     6.10283
_cell_length_c     9.67968
_cell_angle_alpha  96.43057
_cell_angle_beta   96.43054
_cell_angle_gamma  70.99295
_cell_volume       337.61873
_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 0.16350 0.16350 0.80068 1.00000
  Mg2 Mg 0.83650 0.83650 0.19932 1.00000
  In1 In 0.33289 0.33289 0.45614 1.00000
  In2 In 0.66711 0.66711 0.54386 1.00000
  In3 In 0.67412 0.67412 0.91363 1.00000
  In4 In 0.32588 0.32588 0.08637 1.00000
  Bi1 Bi 0.65910 0.16533 0.76878 1.00000
  Bi2 Bi 0.34090 0.83467 0.23122 1.00000
  Bi3 Bi 0.00000 0.00000 0.50000 1.00000
  Bi4 Bi 0.16533 0.65910 0.76878 1.00000
  Bi5 Bi 0.83467 0.34090 0.23122 1.00000
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