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MnIn2BiSe6

Alexandria ALEX

Alex-ID: agm004979488 · Space group: C2/c (#15)

Basic Information

Formula
MnIn2BiSe6
Alex-ID
agm004979488
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
560.29
ų
Cell a
7.1021
Å
Cell b
8.9655
Å
Cell c
8.9655
Å
α angle
87.52
°
β angle
82.24
°
γ angle
82.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
MnIn2BiSe6
Mn
2.00 · 10.0%
In
4.00 · 20.0%
Bi
2.00 · 10.0%
Se
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0788
eV/atom
Formation energy
-0.3953
eV/atom
Corrected total energy
-86.9722
eV
Raw total energy
-86.9722
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0173
eV
DOS at Fermi level
2.9303
Total magnetisation
7.9990
μB

Additional Information

Prototype ID

ABC2D6_262_spg15

Decomposition

Mn(InSe2)2 In2Se3 MnSe2 Bi2Se3

Computed at

2022-07-27 03:41:56.582728

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: agm004979488).

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 agm004979488
data_agm004979488
_cell_length_a     7.10214
_cell_length_b     8.96551
_cell_length_c     8.96551
_cell_angle_alpha  87.51526
_cell_angle_beta   82.24347
_cell_angle_gamma  82.24347
_cell_volume       560.29003
_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 0.25000 0.26171 0.73829 1.00000
  Mn2 Mn 0.75000 0.73829 0.26171 1.00000
  In1 In 0.20984 0.75926 0.58297 1.00000
  In2 In 0.29016 0.41703 0.24074 1.00000
  In3 In 0.79016 0.24074 0.41703 1.00000
  In4 In 0.70984 0.58297 0.75926 1.00000
  Bi1 Bi 0.25000 0.90480 0.09520 1.00000
  Bi2 Bi 0.75000 0.09520 0.90480 1.00000
  Se1 Se 0.14787 0.98606 0.78209 1.00000
  Se2 Se 0.35213 0.21791 0.01394 1.00000
  Se3 Se 0.85213 0.01394 0.21791 1.00000
  Se4 Se 0.64787 0.78209 0.98606 1.00000
  Se5 Se 0.43202 0.87940 0.36650 1.00000
  Se6 Se 0.06798 0.63350 0.12060 1.00000
  Se7 Se 0.56798 0.12060 0.63350 1.00000
  Se8 Se 0.93202 0.36650 0.87940 1.00000
  Se9 Se 0.85781 0.74036 0.53027 1.00000
  Se10 Se 0.64219 0.46973 0.25964 1.00000
  Se11 Se 0.14219 0.25964 0.46973 1.00000
  Se12 Se 0.35781 0.53027 0.74036 1.00000
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