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SrCu5S4

Alexandria ALEX

Alex-ID: agm006124019 · Space group: Immm (#71)

Basic Information

Formula
SrCu5S4
Alex-ID
agm006124019
Elements
3
Sites
10
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
172.36
ų
Cell a
3.8007
Å
Cell b
7.1105
Å
Cell c
7.5451
Å
α angle
118.11
°
β angle
104.59
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCu5S4
Sr
1.00 · 10.0%
Cu
5.00 · 50.0%
S
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1280
eV/atom
Formation energy
-0.6753
eV/atom
Corrected total energy
-45.7523
eV
Raw total energy
-43.0985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4501
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_20_spg71

Decomposition

Cu3S2 Cu SrS

Computed at

2023-10-18 05:01:36

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: agm006124019).

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 agm006124019
data_agm006124019
_cell_length_a     3.80067
_cell_length_b     7.11049
_cell_length_c     7.54508
_cell_angle_alpha  118.11233
_cell_angle_beta   104.58784
_cell_angle_gamma  90.00000
_cell_volume       172.35916
_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
  Sr1 Sr 0.50000 0.00000 0.00000 1.00000
  Cu1 Cu 0.82069 0.02808 0.64137 1.00000
  Cu2 Cu 0.82069 0.61329 0.64137 1.00000
  Cu3 Cu 0.17931 0.38671 0.35863 1.00000
  Cu4 Cu 0.17931 0.97192 0.35863 1.00000
  Cu5 Cu 0.50000 0.50000 0.00000 1.00000
  S1 S 1.00000 0.70544 1.00000 1.00000
  S2 S 0.27056 0.77056 0.54112 1.00000
  S3 S 0.72944 0.22944 0.45888 1.00000
  S4 S 0.00000 0.29456 0.00000 1.00000
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