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HEAS Data Platform · Materials Science Database

CsK2V2S7

Alexandria ALEX

Alex-ID: agm004589883 · Space group: R32 (#155)

Basic Information

Formula
CsK2V2S7
Alex-ID
agm004589883
Elements
4
Sites
12
Space group
R32 (#155)
Crystal system
trigonal
Volume
429.56
ų
Cell a
6.6043
Å
Cell b
6.6043
Å
Cell c
11.9942
Å
α angle
74.02
°
β angle
74.02
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2V2S7
Cs
1.00 · 8.3%
K
2.00 · 16.7%
V
2.00 · 16.7%
S
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1856
eV/atom
Formation energy
-1.2212
eV/atom
Corrected total energy
-64.8442
eV
Raw total energy
-60.2000
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8458
Total magnetisation
1.0917
μB

Additional Information

Prototype ID

AB2C2D7_12_spg155

Decomposition

Cs(VS2)4 K3VS4 Cs3VS4 VS4

Computed at

2022-06-26 06:09:38.417736

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: agm004589883).

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 agm004589883
data_agm004589883
_cell_length_a     6.60434
_cell_length_b     6.60434
_cell_length_c     11.99423
_cell_angle_alpha  74.01933
_cell_angle_beta   74.01933
_cell_angle_gamma  60.00000
_cell_volume       429.56215
_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
  Cs1 Cs 0.50000 0.50000 0.50000 1.00000
  K1 K 0.68840 0.68840 0.93478 1.00000
  K2 K 0.31160 0.31160 0.06522 1.00000
  V1 V 0.93458 0.93458 0.19627 1.00000
  V2 V 0.06542 0.06542 0.80373 1.00000
  S1 S 0.22293 0.90586 0.25627 1.00000
  S2 S 0.61494 0.22293 0.25627 1.00000
  S3 S 0.90586 0.61494 0.25627 1.00000
  S4 S 0.38506 0.09414 0.74373 1.00000
  S5 S 0.77707 0.38506 0.74373 1.00000
  S6 S 0.00000 0.00000 0.00000 1.00000
  S7 S 0.09414 0.77707 0.74373 1.00000
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