Navigation

HEAS Data Platform · Materials Science Database

VMoSe2

Alexandria ALEX

Alex-ID: agm002902145 · Space group: I-42d (#122)

Basic Information

Formula
VMoSe2
Alex-ID
agm002902145
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
184.06
ų
Cell a
5.7068
Å
Cell b
5.7068
Å
Cell c
6.9446
Å
α angle
65.74
°
β angle
65.74
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
VMoSe2
Mo
2.00 · 25.0%
Se
4.00 · 50.0%
V
2.00 · 25.0%

Energy & Stability

Energy above hull
0.7192
eV/atom
Formation energy
0.1145
eV/atom
Corrected total energy
-52.9459
eV
Raw total energy
-52.9459
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0105
eV
DOS at Fermi level
6.3807
Total magnetisation
7.3564
μB

Additional Information

Prototype ID

ABC2_7_spg122

Decomposition

VMo6 V3Se4 MoSe2

Computed at

2020-06-30 14:37:27

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: agm002902145).

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 agm002902145
data_agm002902145
_cell_length_a     5.70677
_cell_length_b     5.70677
_cell_length_c     6.94456
_cell_angle_alpha  65.73983
_cell_angle_beta   65.73983
_cell_angle_gamma  90.00000
_cell_volume       184.06462
_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
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Mo2 Mo 0.75000 0.25000 0.50000 1.00000
  Se1 Se 0.62167 0.12500 0.25000 1.00000
  Se2 Se 0.12833 0.62500 0.25000 1.00000
  Se3 Se 0.37500 0.37833 0.75000 1.00000
  Se4 Se 0.87500 0.87167 0.75000 1.00000
  V1 V 0.50000 0.50000 0.00000 1.00000
  V2 V 0.25000 0.75000 0.50000 1.00000
Get direct link