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Mn(VSe2)4

Alexandria ALEX

Alex-ID: agm003671384 · Space group: F-43m (#216)

Basic Information

Formula
Mn(VSe2)4
Alex-ID
agm003671384
Elements
3
Sites
13
Space group
F-43m (#216)
Crystal system
cubic
Volume
274.63
ų
Cell a
7.2961
Å
Cell b
7.2961
Å
Cell c
7.2961
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(VSe2)4
Mn
1.00 · 7.7%
V
4.00 · 30.8%
Se
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.6772
eV/atom
Corrected total energy
-82.3727
eV
Raw total energy
-82.3727
eV

Electronic Structure

Indirect band gap
0.0136
eV
Direct band gap
0.0136
eV
DOS at Fermi level
1.5194
Total magnetisation
10.8629
μB

Additional Information

Prototype ID

AB4C8_11_spg216

Decomposition

Mn(VSe2)4

Computed at

2022-04-21 08:44:37.077301

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: agm003671384).

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 agm003671384
data_agm003671384
_cell_length_a     7.29607
_cell_length_b     7.29607
_cell_length_c     7.29607
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       274.63242
_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 0.75000 0.75000 0.75000 1.00000
  V1 V 0.92462 0.35846 0.35846 1.00000
  V2 V 0.35846 0.92462 0.35846 1.00000
  V3 V 0.35846 0.35846 0.92462 1.00000
  V4 V 0.35846 0.35846 0.35846 1.00000
  Se1 Se 0.63627 0.12124 0.12124 1.00000
  Se2 Se 0.12124 0.63627 0.12124 1.00000
  Se3 Se 0.12124 0.12124 0.63627 1.00000
  Se4 Se 0.12124 0.12124 0.12124 1.00000
  Se5 Se 0.16170 0.61277 0.61277 1.00000
  Se6 Se 0.61277 0.16170 0.61277 1.00000
  Se7 Se 0.61277 0.61277 0.16170 1.00000
  Se8 Se 0.61277 0.61277 0.61277 1.00000
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