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Cr2CuS4

Alexandria ALEX

Alex-ID: agm005265053 · Space group: Pmmn (#59)

Alexandria Database API

Basic Information

Formula
Cr2CuS4
Alex-ID
agm005265053
Elements
3
Sites
28
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
489.67
ų
Cell a
5.9262
Å
Cell b
6.8587
Å
Cell c
12.0471
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cr2CuS4
Cr
8.00 · 28.6%
Cu
4.00 · 14.3%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.1709
eV/atom
Formation energy
-0.8346
eV/atom
Corrected total energy
-183.0344
eV
Raw total energy
-172.4191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
18.1368
Total magnetisation
20.2009
μB

Additional Information

Prototype ID

AB2C4_51_spg1

Decomposition

Cr2CuS4

Computed at

2023-05-12 08:02:15.536850

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: agm005265053).

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 agm005265053
data_agm005265053
_cell_length_a     5.92620
_cell_length_b     6.85866
_cell_length_c     12.04713
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       489.66519
_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 0.00081 0.00000 0.24231 1.00000
  Cr2 Cr 0.00081 0.00000 0.75769 1.00000
  Cr3 Cr 0.99919 0.50000 0.25769 1.00000
  Cr4 Cr 0.99919 0.50000 0.74231 1.00000
  Cr5 Cr 0.50000 0.25000 0.25000 1.00000
  Cr6 Cr 0.50000 0.75000 0.75000 1.00000
  Cr7 Cr 0.50000 0.75000 0.25000 1.00000
  Cr8 Cr 0.50000 0.25000 0.75000 1.00000
  Cu1 Cu 0.39030 0.00000 0.00000 1.00000
  Cu2 Cu 0.60970 0.50000 0.50000 1.00000
  Cu3 Cu 0.03969 0.00000 0.50000 1.00000
  Cu4 Cu 0.96031 0.50000 0.00000 1.00000
  S1 S 0.83287 0.25042 0.36370 1.00000
  S2 S 0.83287 0.74958 0.63630 1.00000
  S3 S 0.16713 0.75042 0.13630 1.00000
  S4 S 0.16713 0.24958 0.86370 1.00000
  S5 S 0.16713 0.24958 0.13630 1.00000
  S6 S 0.16713 0.75042 0.86370 1.00000
  S7 S 0.83287 0.74958 0.36370 1.00000
  S8 S 0.83287 0.25042 0.63630 1.00000
  S9 S 0.65557 0.00000 0.14115 1.00000
  S10 S 0.65557 0.00000 0.85885 1.00000
  S11 S 0.34443 0.50000 0.35885 1.00000
  S12 S 0.34443 0.50000 0.64115 1.00000
  S13 S 0.32288 0.00000 0.35763 1.00000
  S14 S 0.32288 0.00000 0.64237 1.00000
  S15 S 0.67712 0.50000 0.14237 1.00000
  S16 S 0.67712 0.50000 0.85763 1.00000
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