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MnInBi2

Alexandria ALEX

Alex-ID: agm002855656 · Space group: I-42d (#122)

Basic Information

Formula
MnInBi2
Alex-ID
agm002855656
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
286.04
ų
Cell a
6.4668
Å
Cell b
6.4668
Å
Cell c
8.2275
Å
α angle
66.86
°
β angle
66.86
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnInBi2
Mn
2.00 · 25.0%
Bi
4.00 · 50.0%
In
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3281
eV/atom
Formation energy
0.3281
eV/atom
Corrected total energy
-36.7777
eV
Raw total energy
-36.7777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
2.1121
Total magnetisation
8.0081
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

Mn In Bi

Computed at

2023-03-26 06:58:52.451424

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: agm002855656).

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 agm002855656
data_agm002855656
_cell_length_a     6.46685
_cell_length_b     6.46685
_cell_length_c     8.22751
_cell_angle_alpha  66.85861
_cell_angle_beta   66.85861
_cell_angle_gamma  90.00000
_cell_volume       286.03800
_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
  Mn1 Mn 0.50000 0.50000 0.00000 1.00000
  Mn2 Mn 0.25000 0.75000 0.50000 1.00000
  Bi1 Bi 0.59201 0.12500 0.25000 1.00000
  Bi2 Bi 0.15799 0.62500 0.25000 1.00000
  Bi3 Bi 0.37500 0.40799 0.75000 1.00000
  Bi4 Bi 0.87500 0.84201 0.75000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
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