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MgIn3Bi2

Alexandria ALEX

Alex-ID: agm040288114 · Space group: P2_1 (#4)

Basic Information

Formula
MgIn3Bi2
Alex-ID
agm040288114
Elements
3
Sites
12
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
345.49
ų
Cell a
3.4236
Å
Cell b
6.5839
Å
Cell c
15.3302
Å
α angle
90.00
°
β angle
88.93
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MgIn3Bi2
Mg
2.00 · 16.7%
In
6.00 · 50.0%
Bi
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.0043
eV/atom
Corrected total energy
-35.3827
eV
Raw total energy
-35.3827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0207
eV
DOS at Fermi level
5.3477
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_3102_spg12

Decomposition

Bi In Mg3Bi2

Computed at

2025-04-14 04:21:35

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: agm040288114).

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 agm040288114
data_agm040288114
_cell_length_a     3.42361
_cell_length_b     6.58395
_cell_length_c     15.33016
_cell_angle_alpha  90.00000
_cell_angle_beta   88.93011
_cell_angle_gamma  90.00000
_cell_volume       345.49488
_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 0.49940 0.48809 0.50044 1.00000
  Mg2 Mg 0.50060 0.98809 0.49956 1.00000
  In1 In 0.99627 0.51549 0.99974 1.00000
  In2 In 0.00373 0.01549 0.00026 1.00000
  In3 In 0.46800 0.75778 0.82947 1.00000
  In4 In 0.53200 0.25778 0.17053 1.00000
  In5 In 0.01111 0.24024 0.64783 1.00000
  In6 In 0.98889 0.74024 0.35217 1.00000
  Bi1 Bi 0.48502 0.75536 0.16760 1.00000
  Bi2 Bi 0.51498 0.25536 0.83240 1.00000
  Bi3 Bi 0.01069 0.24106 0.36269 1.00000
  Bi4 Bi 0.98931 0.74106 0.63731 1.00000
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