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Cs2FeCuS4

Alexandria ALEX

Alex-ID: agm004769739 · Space group: Fddd (#70)

Basic Information

Formula
Cs2FeCuS4
Alex-ID
agm004769739
Elements
4
Sites
16
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
473.76
ų
Cell a
5.6307
Å
Cell b
7.4359
Å
Cell c
12.5452
Å
α angle
85.13
°
β angle
77.03
°
γ angle
67.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2FeCuS4
Cs
4.00 · 25.0%
Fe
2.00 · 12.5%
Cu
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-1.0029
eV/atom
Corrected total energy
-77.7374
eV
Raw total energy
-72.4297
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0319
eV
DOS at Fermi level
8.1809
Total magnetisation
1.8640
μB

Additional Information

Prototype ID

ABC2D4_381_spg70

Decomposition

Cs2S3 CsFeS2 CsCuS FeS2

Computed at

2023-01-30 16:57:22.619340

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: agm004769739).

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 agm004769739
data_agm004769739
_cell_length_a     5.63071
_cell_length_b     7.43594
_cell_length_c     12.54516
_cell_angle_alpha  85.12582
_cell_angle_beta   77.03135
_cell_angle_gamma  67.75210
_cell_volume       473.75755
_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 0.17713 0.00000 0.64574 1.00000
  Cs2 Cs 0.82287 1.00000 0.35426 1.00000
  Cs3 Cs 0.57287 0.50000 0.85426 1.00000
  Cs4 Cs 0.92713 0.50000 0.14574 1.00000
  Fe1 Fe 0.25000 0.50000 0.50000 1.00000
  Fe2 Fe 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.75000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  S1 S 0.31071 0.82684 0.09741 1.00000
  S2 S 0.23496 0.17316 0.90259 1.00000
  S3 S 0.86245 0.82684 0.90259 1.00000
  S4 S 0.59188 0.17316 0.09741 1.00000
  S5 S 0.43929 0.67316 0.40259 1.00000
  S6 S 0.51504 0.32684 0.59741 1.00000
  S7 S 0.88755 0.67316 0.59741 1.00000
  S8 S 0.15812 0.32684 0.40259 1.00000
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