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Mn(VSe3)2

Alexandria ALEX

Alex-ID: agm005756708 · Space group: C2/m (#12)

Basic Information

Formula
Mn(VSe3)2
Alex-ID
agm005756708
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
203.91
ų
Cell a
3.3913
Å
Cell b
7.5111
Å
Cell c
9.0208
Å
α angle
113.70
°
β angle
90.00
°
γ angle
103.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Mn(VSe3)2
Mn
1.00 · 11.1%
V
2.00 · 22.2%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0080
eV/atom
Formation energy
-0.6190
eV/atom
Corrected total energy
-53.9211
eV
Raw total energy
-53.9211
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0897
eV
DOS at Fermi level
2.5328
Total magnetisation
4.7900
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

VSe2 MnSe2

Computed at

2023-07-09 20:26:56.372592

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: agm005756708).

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 agm005756708
data_agm005756708
_cell_length_a     3.39134
_cell_length_b     7.51107
_cell_length_c     9.02079
_cell_angle_alpha  113.70106
_cell_angle_beta   89.99996
_cell_angle_gamma  103.04736
_cell_volume       203.90718
_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 0.99999 0.00001 0.50000 1.00000
  V1 V 0.67608 0.35219 0.85049 1.00000
  V2 V 0.32390 0.64783 0.14951 1.00000
  Se1 Se 0.30506 0.61015 0.86500 1.00000
  Se2 Se 0.69492 0.38987 0.13500 1.00000
  Se3 Se 0.96137 0.92275 0.20584 1.00000
  Se4 Se 0.63056 0.26113 0.54399 1.00000
  Se5 Se 0.03862 0.07726 0.79416 1.00000
  Se6 Se 0.36943 0.73888 0.45601 1.00000
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