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Mn(VSe2)2

Alexandria ALEX

Alex-ID: agm039794584 · Space group: Cm (#8)

Basic Information

Formula
Mn(VSe2)2
Alex-ID
agm039794584
Elements
3
Sites
7
Space group
Cm (#8)
Crystal system
monoclinic
Volume
134.43
ų
Cell a
6.8855
Å
Cell b
6.8855
Å
Cell c
6.4941
Å
α angle
61.23
°
β angle
118.77
°
γ angle
149.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(VSe2)2
Mn
1.00 · 14.3%
V
2.00 · 28.6%
Se
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.5982
eV/atom
Corrected total energy
-45.5562
eV
Raw total energy
-45.5562
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0066
eV
DOS at Fermi level
5.8771
Total magnetisation
7.1250
μB

Additional Information

Prototype ID

AB2C4_395_spg139

Decomposition

Mn(VSe2)4 V3Se4 MnSe

Computed at

2025-05-29 18:36:18

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: agm039794584).

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 agm039794584
data_agm039794584
_cell_length_a     6.88547
_cell_length_b     6.88547
_cell_length_c     6.49406
_cell_angle_alpha  61.22897
_cell_angle_beta   118.77103
_cell_angle_gamma  149.75611
_cell_volume       134.42563
_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 0.74294 0.25706 0.77549 1.00000
  V1 V 0.99715 0.00285 0.99876 1.00000
  V2 V 0.25178 0.74822 0.22865 1.00000
  Se1 Se 0.11286 0.88714 0.78629 1.00000
  Se2 Se 0.88080 0.11920 0.21564 1.00000
  Se3 Se 0.36561 0.63439 0.70207 1.00000
  Se4 Se 0.62809 0.37191 0.29309 1.00000
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