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Cs2VNiS4

Alexandria ALEX

Alex-ID: agm020084792 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2VNiS4
Alex-ID
agm020084792
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
483.63
ų
Cell a
14.3968
Å
Cell b
12.8330
Å
Cell c
7.5796
Å
α angle
85.62
°
β angle
62.72
°
γ angle
31.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2VNiS4
Cs
4.00 · 25.0%
V
2.00 · 12.5%
Ni
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.3784
eV/atom
Corrected total energy
-88.2988
eV
Raw total energy
-82.9912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
10.6016
Total magnetisation
2.0493
μB

Additional Information

Prototype ID

ABC2D4_951_spg15

Decomposition

Cs2VNiS4

Computed at

2024-09-13 13:07:38.272294

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: agm020084792).

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 agm020084792
data_agm020084792
_cell_length_a     14.39679
_cell_length_b     12.83301
_cell_length_c     7.57964
_cell_angle_alpha  85.61633
_cell_angle_beta   62.71938
_cell_angle_gamma  31.66429
_cell_volume       483.63431
_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 0.67594 0.67594 0.32406 1.00000
  Cs2 Cs 0.32406 0.32406 0.67594 1.00000
  Cs3 Cs 0.92594 0.92594 0.57406 1.00000
  Cs4 Cs 0.57406 0.57406 0.92594 1.00000
  V1 V 0.75000 0.75000 0.75000 1.00000
  V2 V 0.50000 0.50000 0.50000 1.00000
  Ni1 Ni 0.25000 0.25000 0.25000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  S1 S 0.29634 0.60537 0.87818 1.00000
  S2 S 0.22011 0.87818 0.60537 1.00000
  S3 S 0.87818 0.22011 0.29634 1.00000
  S4 S 0.60537 0.29634 0.22011 1.00000
  S5 S 0.37182 0.02989 0.95366 1.00000
  S6 S 0.64463 0.95366 0.02989 1.00000
  S7 S 0.02989 0.37182 0.64463 1.00000
  S8 S 0.95366 0.64463 0.37182 1.00000
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