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CrCuIrS4

Alexandria ALEX

Alex-ID: agm064970163 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CrCuIrS4
Alex-ID
agm064970163
Elements
4
Sites
14
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
240.06
ų
Cell a
6.9675
Å
Cell b
6.9675
Å
Cell c
6.9675
Å
α angle
121.27
°
β angle
118.10
°
γ angle
90.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CrCuIrS4
Cr
2.00 · 14.3%
Cu
2.00 · 14.3%
Ir
2.00 · 14.3%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0047
eV/atom
Formation energy
-0.8659
eV/atom
Corrected total energy
-90.4303
eV
Raw total energy
-85.1227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
8.4109
Total magnetisation
4.9215
μB

Additional Information

Prototype ID

ABCD4_9_spg74

Decomposition

Cu(IrS2)2 Cr2CuS4

Computed at

2024-09-25 05:13:58.549027

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: agm064970163).

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 agm064970163
data_agm064970163
_cell_length_a     6.96747
_cell_length_b     6.96747
_cell_length_c     6.96747
_cell_angle_alpha  121.27279
_cell_angle_beta   118.10444
_cell_angle_gamma  90.56188
_cell_volume       240.05803
_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
  Cr1 Cr 0.50000 0.00000 0.00000 1.00000
  Cr2 Cr 0.50000 0.50000 0.50000 1.00000
  Cu1 Cu 0.11843 0.36843 0.75000 1.00000
  Cu2 Cu 0.88157 0.63157 0.25000 1.00000
  Ir1 Ir 0.50000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.00000 0.00000 1.00000
  S1 S 0.26053 0.24333 0.01720 1.00000
  S2 S 0.27388 0.75667 0.51720 1.00000
  S3 S 0.72612 0.24333 0.48280 1.00000
  S4 S 0.73947 0.75667 0.98280 1.00000
  S5 S 0.25574 0.23603 0.48028 1.00000
  S6 S 0.25574 0.77546 0.01972 1.00000
  S7 S 0.74426 0.22454 0.98028 1.00000
  S8 S 0.74426 0.76397 0.51972 1.00000
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