Cs(V3S4)4

Alexandria ALEX

Alex-ID: agm017484597 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Cs(V3S4)4

Alex-ID

agm017484597

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

479.19

Å³

Cell a

6.4593

Cell b

9.2623

Cell c

9.7988

α angle

118.20

β angle

109.22

γ angle

90.02

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs(V3S4)4

1.00 · 3.4%

12.00 · 41.4%

16.00 · 55.2%

Energy & Stability

Energy above hull

0.0005

eV/atom

Formation energy

-1.4020

eV/atom

Corrected total energy

-216.9754

Raw total energy

-206.3601

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0000

DOS at Fermi level

19.4702

Total magnetisation

0.0001

μB

Additional Information

Prototype ID

AB12C16_3_spg2

Decomposition

Cs(V3S4)4

Computed at

2025-03-13 01:33:17

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: agm017484597).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm017484597
data_agm017484597
_cell_length_a     6.45928
_cell_length_b     9.26226
_cell_length_c     9.79877
_cell_angle_alpha  118.20397
_cell_angle_beta   109.22283
_cell_angle_gamma  90.01661
_cell_volume       479.19088
_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 0.00000 0.00000 0.00000 1.00000
  V1 V 0.32038 0.50843 0.88344 1.00000
  V2 V 0.81322 0.51311 0.88252 1.00000
  V3 V 0.11376 0.37541 0.49057 1.00000
  V4 V 0.62605 0.36912 0.48744 1.00000
  V5 V 0.19615 0.11759 0.63123 1.00000
  V6 V 0.68261 0.11593 0.62470 1.00000
  V7 V 0.18678 0.48689 0.11748 1.00000
  V8 V 0.67962 0.49157 0.11656 1.00000
  V9 V 0.37395 0.63088 0.51256 1.00000
  V10 V 0.88624 0.62459 0.50943 1.00000
  V11 V 0.31739 0.88407 0.37530 1.00000
  V12 V 0.80385 0.88241 0.36877 1.00000
  S1 S 0.72224 0.64280 0.69680 1.00000
  S2 S 0.22772 0.65228 0.70714 1.00000
  S3 S 0.54803 0.05341 0.34705 1.00000
  S4 S 0.05245 0.05546 0.35783 1.00000
  S5 S 0.84417 0.30207 0.94460 1.00000
  S6 S 0.34962 0.29449 0.94696 1.00000
  S7 S 0.77228 0.34772 0.29286 1.00000
  S8 S 0.27776 0.35720 0.30320 1.00000
  S9 S 0.94755 0.94454 0.64217 1.00000
  S10 S 0.45197 0.94659 0.65295 1.00000
  S11 S 0.65038 0.70551 0.05304 1.00000
  S12 S 0.15583 0.69793 0.05540 1.00000
  S13 S 0.54271 0.66622 0.33517 1.00000
  S14 S 0.04010 0.66740 0.33187 1.00000
  S15 S 0.95990 0.33260 0.66813 1.00000
  S16 S 0.45729 0.33378 0.66483 1.00000

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