Navigation

HEAS Data Platform · Materials Science Database

SrCu2SbS4

Alexandria ALEX

Alex-ID: agm004774331 · Space group: I222 (#23)

Basic Information

Formula
SrCu2SbS4
Alex-ID
agm004774331
Elements
4
Sites
8
Space group
I222 (#23)
Crystal system
orthorhombic
Volume
185.74
ų
Cell a
6.4917
Å
Cell b
6.2667
Å
Cell c
6.2667
Å
α angle
70.35
°
β angle
58.80
°
γ angle
58.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SrCu2SbS4
Sr
1.00 · 12.5%
Cu
2.00 · 25.0%
Sb
1.00 · 12.5%
S
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1387
eV/atom
Formation energy
-0.8924
eV/atom
Corrected total energy
-37.7807
eV
Raw total energy
-35.1269
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
6.5113
Total magnetisation
-0.0028
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

Cu12Sb4S13 Cu3SbS4 Sr3Sb4S9 SrS

Computed at

2023-01-30 14:35:32.559879

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: agm004774331).

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 agm004774331
data_agm004774331
_cell_length_a     6.49174
_cell_length_b     6.26672
_cell_length_c     6.26672
_cell_angle_alpha  70.35479
_cell_angle_beta   58.80492
_cell_angle_gamma  58.80492
_cell_volume       185.74206
_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 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.17344 0.32656 0.32656 1.00000
  Cu2 Cu 0.82656 0.67344 0.67344 1.00000
  Sb1 Sb 0.50000 0.50000 0.50000 1.00000
  S1 S 0.45300 0.11986 0.49902 1.00000
  S2 S 0.07188 0.88014 0.50098 1.00000
  S3 S 0.92811 0.49902 0.11986 1.00000
  S4 S 0.54700 0.50098 0.88014 1.00000
Get direct link