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Cs(Nb3S4)2

Alexandria ALEX

Alex-ID: agm003700829 · Space group: R-3 (#148)

Basic Information

Formula
Cs(Nb3S4)2
Alex-ID
agm003700829
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
326.48
ų
Cell a
6.8925
Å
Cell b
6.8925
Å
Cell c
6.8925
Å
α angle
87.43
°
β angle
87.43
°
γ angle
87.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Nb3S4)2
Cs
1.00 · 6.7%
Nb
6.00 · 40.0%
S
8.00 · 53.3%

Energy & Stability

Energy above hull
0.1852
eV/atom
Formation energy
-1.3162
eV/atom
Corrected total energy
-114.0376
eV
Raw total energy
-108.7299
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0470
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Nb14S5 Cs(Nb3S4)3 Cs3NbS4

Computed at

2022-04-28 14:47:16.790916

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: agm003700829).

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 agm003700829
data_agm003700829
_cell_length_a     6.89250
_cell_length_b     6.89250
_cell_length_c     6.89250
_cell_angle_alpha  87.42917
_cell_angle_beta   87.42917
_cell_angle_gamma  87.42917
_cell_volume       326.47869
_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
  Nb1 Nb 0.59548 0.43680 0.78691 1.00000
  Nb2 Nb 0.43680 0.78691 0.59548 1.00000
  Nb3 Nb 0.78691 0.59548 0.43680 1.00000
  Nb4 Nb 0.40452 0.56320 0.21309 1.00000
  Nb5 Nb 0.56320 0.21309 0.40452 1.00000
  Nb6 Nb 0.21309 0.40452 0.56320 1.00000
  S1 S 0.75049 0.75049 0.75049 1.00000
  S2 S 0.24951 0.24951 0.24951 1.00000
  S3 S 0.58478 0.87391 0.26749 1.00000
  S4 S 0.87391 0.26749 0.58478 1.00000
  S5 S 0.26749 0.58478 0.87391 1.00000
  S6 S 0.41522 0.12609 0.73251 1.00000
  S7 S 0.12609 0.73251 0.41522 1.00000
  S8 S 0.73251 0.41522 0.12609 1.00000
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