Navigation

HEAS Data Platform · Materials Science Database

CsCaVS4

Alexandria ALEX

Alex-ID: agm005054530 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
CsCaVS4
Alex-ID
agm005054530
Elements
4
Sites
14
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
407.67
ų
Cell a
6.5740
Å
Cell b
6.8743
Å
Cell c
9.4875
Å
α angle
90.00
°
β angle
108.04
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCaVS4
Cs
2.00 · 14.3%
Ca
2.00 · 14.3%
V
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7190
eV/atom
Corrected total energy
-81.0397
eV
Raw total energy
-75.7320
eV

Electronic Structure

Indirect band gap
1.4222
eV
Direct band gap
1.4809
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD4_561_spg11

Decomposition

CsCaVS4

Computed at

2022-07-16 13:37:51.956114

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: agm005054530).

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 agm005054530
data_agm005054530
_cell_length_a     6.57405
_cell_length_b     6.87433
_cell_length_c     9.48746
_cell_angle_alpha  90.00000
_cell_angle_beta   108.04388
_cell_angle_gamma  90.00000
_cell_volume       407.67201
_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 0.72941 0.75000 0.93434 1.00000
  Cs2 Cs 0.27059 0.25000 0.06566 1.00000
  Ca1 Ca 0.77450 0.75000 0.45737 1.00000
  Ca2 Ca 0.22550 0.25000 0.54263 1.00000
  V1 V 0.21399 0.75000 0.33556 1.00000
  V2 V 0.78601 0.25000 0.66444 1.00000
  S1 S 0.99920 0.49898 0.70303 1.00000
  S2 S 0.00080 0.99898 0.29697 1.00000
  S3 S 0.00080 0.50102 0.29697 1.00000
  S4 S 0.99920 0.00102 0.70303 1.00000
  S5 S 0.41107 0.75000 0.19105 1.00000
  S6 S 0.58893 0.25000 0.80895 1.00000
  S7 S 0.40923 0.75000 0.56147 1.00000
  S8 S 0.59077 0.25000 0.43853 1.00000
Get direct link