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Mn3V2InS8

Alexandria ALEX

Alex-ID: agm011668720 · Space group: C2/m (#12)

Basic Information

Formula
Mn3V2InS8
Alex-ID
agm011668720
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.01
ų
Cell a
8.9230
Å
Cell b
8.9230
Å
Cell c
8.4211
Å
α angle
74.11
°
β angle
74.11
°
γ angle
21.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn3V2InS8
Mn
3.00 · 21.4%
V
2.00 · 14.3%
In
1.00 · 7.1%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0456
eV/atom
Formation energy
-1.0606
eV/atom
Corrected total energy
-96.3835
eV
Raw total energy
-91.0758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.1015
Total magnetisation
7.2917
μB

Additional Information

Prototype ID

AB2C3D8_713_spg12

Decomposition

Mn(VS2)4 Mn(InS2)2 MnS

Computed at

2024-04-11 00:45:30.768985

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: agm011668720).

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 agm011668720
data_agm011668720
_cell_length_a     8.92301
_cell_length_b     8.92301
_cell_length_c     8.42107
_cell_angle_alpha  74.11115
_cell_angle_beta   74.11115
_cell_angle_gamma  21.21340
_cell_volume       233.00989
_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 0.16099 0.16099 0.50965 1.00000
  Mn2 Mn 0.83901 0.83901 0.49035 1.00000
  Mn3 Mn 0.50000 0.50000 0.50000 1.00000
  V1 V 0.20996 0.20996 0.14066 1.00000
  V2 V 0.79004 0.79004 0.85934 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  S1 S 0.07774 0.07774 0.33843 1.00000
  S2 S 0.34217 0.34217 0.99600 1.00000
  S3 S 0.25711 0.25711 0.66588 1.00000
  S4 S 0.41563 0.41563 0.32858 1.00000
  S5 S 0.58437 0.58437 0.67142 1.00000
  S6 S 0.92226 0.92226 0.66157 1.00000
  S7 S 0.74289 0.74289 0.33412 1.00000
  S8 S 0.65783 0.65783 0.00400 1.00000
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