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Cs2FeNiS4

Alexandria ALEX

Alex-ID: agm004769887 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
Cs2FeNiS4
Alex-ID
agm004769887
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
467.76
ų
Cell a
5.4208
Å
Cell b
7.5376
Å
Cell c
12.5645
Å
α angle
85.55
°
β angle
77.54
°
γ angle
68.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2FeNiS4
Cs
4.00 · 25.0%
Fe
2.00 · 12.5%
Ni
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0054
eV/atom
Formation energy
-1.0912
eV/atom
Corrected total energy
-82.3972
eV
Raw total energy
-77.0895
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
2.9702
Total magnetisation
4.0490
μB

Additional Information

Prototype ID

ABC2D4_381_spg70

Decomposition

Cs2S3 Cs2Ni3S4 CsFeS2 FeS2

Computed at

2023-01-30 17:09:36.537268

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: agm004769887).

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 agm004769887
data_agm004769887
_cell_length_a     5.42077
_cell_length_b     7.53757
_cell_length_c     12.56448
_cell_angle_alpha  85.55117
_cell_angle_beta   77.54234
_cell_angle_gamma  68.92538
_cell_volume       467.76086
_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 0.17731 0.00000 0.64539 1.00000
  Cs2 Cs 0.82269 1.00000 0.35461 1.00000
  Cs3 Cs 0.57269 0.50000 0.85461 1.00000
  Cs4 Cs 0.92731 0.50000 0.14539 1.00000
  Fe1 Fe 0.25000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.75000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  S1 S 0.29218 0.82608 0.09851 1.00000
  S2 S 0.21677 0.17392 0.90149 1.00000
  S3 S 0.88174 0.82608 0.90149 1.00000
  S4 S 0.60931 0.17392 0.09851 1.00000
  S5 S 0.45782 0.67392 0.40149 1.00000
  S6 S 0.53323 0.32608 0.59851 1.00000
  S7 S 0.86826 0.67392 0.59851 1.00000
  S8 S 0.14069 0.32608 0.40149 1.00000
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