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Mn2VS4

Alexandria ALEX

Alex-ID: agm044352109 · Space group: Cm (#8)

Basic Information

Formula
Mn2VS4
Alex-ID
agm044352109
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
110.88
ų
Cell a
6.5444
Å
Cell b
6.5444
Å
Cell c
5.8220
Å
α angle
65.42
°
β angle
114.58
°
γ angle
150.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn2VS4
Mn
2.00 · 28.6%
V
1.00 · 14.3%
S
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1077
eV/atom
Corrected total energy
-51.7213
eV
Raw total energy
-49.0674
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
2.6504
Total magnetisation
5.2571
μB

Additional Information

Prototype ID

AB2C4_429_spg2

Decomposition

Mn2VS4

Computed at

2025-05-22 11:57:48

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: agm044352109).

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 agm044352109
data_agm044352109
_cell_length_a     6.54441
_cell_length_b     6.54441
_cell_length_c     5.82203
_cell_angle_alpha  65.41520
_cell_angle_beta   114.58480
_cell_angle_gamma  150.48978
_cell_volume       110.87779
_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 0.00087 0.99913 0.99550 1.00000
  Mn2 Mn 0.25885 0.74115 0.30466 1.00000
  V1 V 0.74731 0.25269 0.69185 1.00000
  S1 S 0.11879 0.88121 0.45470 1.00000
  S2 S 0.88644 0.11356 0.53922 1.00000
  S3 S 0.35991 0.64009 0.02368 1.00000
  S4 S 0.64673 0.35327 0.99039 1.00000
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