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Cs(Ni4S3)2

Alexandria ALEX

Alex-ID: agm072390960 · Space group: R-3 (#148)

Basic Information

Formula
Cs(Ni4S3)2
Alex-ID
agm072390960
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
268.53
ų
Cell a
6.5579
Å
Cell b
6.5579
Å
Cell c
6.5579
Å
α angle
99.64
°
β angle
99.64
°
γ angle
99.64
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs(Ni4S3)2
Cs
1.00 · 6.7%
Ni
8.00 · 53.3%
S
6.00 · 40.0%

Energy & Stability

Energy above hull
0.0619
eV/atom
Formation energy
-0.6734
eV/atom
Corrected total energy
-81.9931
eV
Raw total energy
-78.0124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.0212
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_65_spg148

Decomposition

Ni3S2 Cs2Ni3S4 Ni

Computed at

2024-10-07 09:02:31.363475

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: agm072390960).

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 agm072390960
data_agm072390960
_cell_length_a     6.55786
_cell_length_b     6.55786
_cell_length_c     6.55786
_cell_angle_alpha  99.63628
_cell_angle_beta   99.63628
_cell_angle_gamma  99.63628
_cell_volume       268.52529
_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
  Ni1 Ni 0.63196 0.63196 0.63196 1.00000
  Ni2 Ni 0.36804 0.36804 0.36804 1.00000
  Ni3 Ni 0.82159 0.37352 0.44333 1.00000
  Ni4 Ni 0.37352 0.44333 0.82159 1.00000
  Ni5 Ni 0.44333 0.82159 0.37352 1.00000
  Ni6 Ni 0.17841 0.62648 0.55667 1.00000
  Ni7 Ni 0.62648 0.55667 0.17841 1.00000
  Ni8 Ni 0.55667 0.17841 0.62648 1.00000
  S1 S 0.44805 0.87769 0.71606 1.00000
  S2 S 0.87769 0.71606 0.44805 1.00000
  S3 S 0.71606 0.44805 0.87769 1.00000
  S4 S 0.55195 0.12231 0.28394 1.00000
  S5 S 0.12231 0.28394 0.55195 1.00000
  S6 S 0.28394 0.55195 0.12231 1.00000
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