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Mn2V3InS8

Alexandria ALEX

Alex-ID: agm011654504 · Space group: C2/m (#12)

Basic Information

Formula
Mn2V3InS8
Alex-ID
agm011654504
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.11
ų
Cell a
8.7223
Å
Cell b
8.7223
Å
Cell c
8.5997
Å
α angle
78.07
°
β angle
78.07
°
γ angle
21.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2V3InS8
Mn
2.00 · 14.3%
V
3.00 · 21.4%
In
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0569
eV/atom
Formation energy
-1.1271
eV/atom
Corrected total energy
-97.2637
eV
Raw total energy
-91.9560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
8.6327
Total magnetisation
6.2672
μB

Additional Information

Prototype ID

AB2C3D8_713_spg12

Decomposition

Mn(InS2)2 V2S3 MnS

Computed at

2024-04-24 12:56:53.854062

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: agm011654504).

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 agm011654504
data_agm011654504
_cell_length_a     8.72228
_cell_length_b     8.72228
_cell_length_c     8.59970
_cell_angle_alpha  78.06921
_cell_angle_beta   78.06921
_cell_angle_gamma  21.56745
_cell_volume       235.11397
_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 0.20748 0.20748 0.16563 1.00000
  Mn2 Mn 0.79252 0.79252 0.83437 1.00000
  V1 V 0.14409 0.14409 0.50551 1.00000
  V2 V 0.85591 0.85591 0.49449 1.00000
  V3 V 0.50000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  S1 S 0.06880 0.06880 0.31846 1.00000
  S2 S 0.33406 0.33406 0.99402 1.00000
  S3 S 0.26153 0.26153 0.65013 1.00000
  S4 S 0.41287 0.41287 0.31786 1.00000
  S5 S 0.58713 0.58713 0.68214 1.00000
  S6 S 0.93120 0.93120 0.68154 1.00000
  S7 S 0.73847 0.73847 0.34987 1.00000
  S8 S 0.66594 0.66594 0.00598 1.00000
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