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Mn5InS8

Alexandria ALEX

Alex-ID: agm011662007 · Space group: C2/m (#12)

Basic Information

Formula
Mn5InS8
Alex-ID
agm011662007
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
236.54
ų
Cell a
8.8689
Å
Cell b
8.8689
Å
Cell c
8.3962
Å
α angle
75.80
°
β angle
75.80
°
γ angle
21.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn5InS8
Mn
5.00 · 35.7%
In
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.9087
eV/atom
Corrected total energy
-94.3586
eV
Raw total energy
-89.0509
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0086
eV
DOS at Fermi level
8.1874
Total magnetisation
12.9717
μB

Additional Information

Prototype ID

AB5C8_215_spg12

Decomposition

Mn2S3 Mn(InS2)2 MnS

Computed at

2024-05-10 17:13:03.084289

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: agm011662007).

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 agm011662007
data_agm011662007
_cell_length_a     8.86894
_cell_length_b     8.86894
_cell_length_c     8.39618
_cell_angle_alpha  75.79550
_cell_angle_beta   75.79550
_cell_angle_gamma  21.70893
_cell_volume       236.53865
_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 0.15880 0.15880 0.01038 1.00000
  Mn2 Mn 0.84120 0.84120 0.98962 1.00000
  Mn3 Mn 0.50000 0.50000 0.00000 1.00000
  Mn4 Mn 0.20567 0.20567 0.66341 1.00000
  Mn5 Mn 0.79433 0.79433 0.33659 1.00000
  In1 In 0.00000 0.00000 0.50000 1.00000
  S1 S 0.07348 0.07348 0.83610 1.00000
  S2 S 0.33243 0.33243 0.49249 1.00000
  S3 S 0.25940 0.25940 0.16038 1.00000
  S4 S 0.41345 0.41345 0.82800 1.00000
  S5 S 0.58655 0.58655 0.17200 1.00000
  S6 S 0.92652 0.92652 0.16390 1.00000
  S7 S 0.74060 0.74060 0.83962 1.00000
  S8 S 0.66757 0.66757 0.50751 1.00000
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