Navigation

HEAS Data Platform · Materials Science Database

V2PtSe6

Alexandria ALEX

Alex-ID: agm005756040 · Space group: C2/m (#12)

Basic Information

Formula
V2PtSe6
Alex-ID
agm005756040
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.73
ų
Cell a
3.4817
Å
Cell b
7.1416
Å
Cell c
8.7496
Å
α angle
107.39
°
β angle
90.00
°
γ angle
104.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
V2PtSe6
V
2.00 · 22.2%
Pt
1.00 · 11.1%
Se
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0473
eV/atom
Formation energy
-0.5507
eV/atom
Corrected total energy
-50.2250
eV
Raw total energy
-50.2250
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0270
eV
DOS at Fermi level
3.1096
Total magnetisation
1.9792
μB

Additional Information

Prototype ID

AB2C6_990_spg12

Decomposition

PtSe2 VSe2

Computed at

2023-07-09 20:15:34.812845

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: agm005756040).

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 agm005756040
data_agm005756040
_cell_length_a     3.48172
_cell_length_b     7.14160
_cell_length_c     8.74962
_cell_angle_alpha  107.38549
_cell_angle_beta   89.99991
_cell_angle_gamma  104.10881
_cell_volume       200.73337
_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
  V1 V 0.68296 0.36595 0.85900 1.00000
  V2 V 0.31702 0.63407 0.14100 1.00000
  Pt1 Pt 0.99999 0.00001 0.50000 1.00000
  Se1 Se 0.31345 0.62693 0.85882 1.00000
  Se2 Se 0.68653 0.37309 0.14118 1.00000
  Se3 Se 0.95759 0.91521 0.19714 1.00000
  Se4 Se 0.63784 0.27569 0.55098 1.00000
  Se5 Se 0.04239 0.08481 0.80286 1.00000
  Se6 Se 0.36215 0.72432 0.44902 1.00000
Get direct link