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K3(VSe2)5

Alexandria ALEX

Alex-ID: agm008192580 · Space group: P1 (#1)

Basic Information

Formula
K3(VSe2)5
Alex-ID
agm008192580
Elements
3
Sites
18
Space group
P1 (#1)
Crystal system
triclinic
Volume
453.39
ų
Cell a
6.3273
Å
Cell b
9.6121
Å
Cell c
9.4913
Å
α angle
123.25
°
β angle
109.49
°
γ angle
83.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3(VSe2)5
K
3.00 · 16.7%
V
5.00 · 27.8%
Se
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0087
eV/atom
Formation energy
-0.8759
eV/atom
Corrected total energy
-99.5722
eV
Raw total energy
-99.5722
eV

Electronic Structure

Indirect band gap
0.0128
eV
Direct band gap
0.0146
eV
DOS at Fermi level
9.1278
Total magnetisation
8.0180
μB

Additional Information

Prototype ID

A3B5C10_20_spg1

Decomposition

K2VSe3 K(VSe2)4 K(V3Se4)4

Computed at

2025-02-07 07:54:16

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: agm008192580).

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 agm008192580
data_agm008192580
_cell_length_a     6.32726
_cell_length_b     9.61206
_cell_length_c     9.49135
_cell_angle_alpha  123.24520
_cell_angle_beta   109.48563
_cell_angle_gamma  83.44341
_cell_volume       453.38754
_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
  K1 K 0.68359 0.50565 0.46894 1.00000
  K2 K 0.12773 0.50455 0.09303 1.00000
  K3 K 0.32660 0.48982 0.73232 1.00000
  V1 V 0.99582 0.00216 0.99804 1.00000
  V2 V 0.80636 0.00053 0.62319 1.00000
  V3 V 0.64360 0.00120 0.18908 1.00000
  V4 V 0.45504 0.99466 0.81134 1.00000
  V5 V 0.18166 0.00106 0.38030 1.00000
  Se1 Se 0.97710 0.20229 0.31155 1.00000
  Se2 Se 0.76515 0.20084 0.92099 1.00000
  Se3 Se 0.84984 0.82180 0.30103 1.00000
  Se4 Se 0.57389 0.16793 0.49464 1.00000
  Se5 Se 0.67955 0.79557 0.88461 1.00000
  Se6 Se 0.36445 0.17339 0.09978 1.00000
  Se7 Se 0.44524 0.82288 0.48998 1.00000
  Se8 Se 0.17190 0.16393 0.70259 1.00000
  Se9 Se 0.27391 0.82958 0.09620 1.00000
  Se10 Se 0.07862 0.82245 0.70256 1.00000
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