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FeCuSeS

Alexandria ALEX

Alex-ID: agm005223997 · Space group: I2_12_12_1 (#24)

Basic Information

Formula
FeCuSeS
Alex-ID
agm005223997
Elements
4
Sites
8
Space group
I2_12_12_1 (#24)
Crystal system
orthorhombic
Volume
156.64
ų
Cell a
6.5740
Å
Cell b
6.5740
Å
Cell c
6.5740
Å
α angle
131.62
°
β angle
131.11
°
γ angle
71.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
FeCuSeS
Fe
2.00 · 25.0%
Cu
2.00 · 25.0%
Se
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1406
eV/atom
Formation energy
-0.3499
eV/atom
Corrected total energy
-43.2804
eV
Raw total energy
-41.9534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
9.1466
Total magnetisation
7.1057
μB

Additional Information

Prototype ID

ABCD_54_spg24

Decomposition

FeCu3Se4 FeS2 FeS Cu

Computed at

2023-04-21 02:36:29.624358

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: agm005223997).

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 agm005223997
data_agm005223997
_cell_length_a     6.57403
_cell_length_b     6.57403
_cell_length_c     6.57403
_cell_angle_alpha  131.62423
_cell_angle_beta   131.11447
_cell_angle_gamma  71.22771
_cell_volume       156.63786
_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
  Fe1 Fe 0.13662 0.88662 0.25000 1.00000
  Fe2 Fe 0.36338 0.61338 0.75000 1.00000
  Cu1 Cu 0.63636 0.38636 0.25000 1.00000
  Cu2 Cu 0.86364 0.11364 0.75000 1.00000
  Se1 Se 0.25000 0.50445 0.25445 1.00000
  Se2 Se 0.75000 0.99555 0.24555 1.00000
  S1 S 0.49810 0.25000 0.74810 1.00000
  S2 S 0.00190 0.75000 0.75190 1.00000
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