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La2CuSbS5

Alexandria ALEX

Alex-ID: agm005157698 · Space group: Cmc2_1 (#36)

Basic Information

Formula
La2CuSbS5
Alex-ID
agm005157698
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
425.28
ų
Cell a
4.0775
Å
Cell b
9.0094
Å
Cell c
11.8849
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CuSbS5
La
4.00 · 22.2%
Cu
2.00 · 11.1%
Sb
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-1.6246
eV/atom
Corrected total energy
-106.7909
eV
Raw total energy
-100.1563
eV

Electronic Structure

Indirect band gap
0.6703
eV
Direct band gap
0.7393
eV
DOS at Fermi level
-0.1294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_198_spg36

Decomposition

LaCuS2 La(SbS2)3 La8Sb2S15

Computed at

2023-01-19 13:53:42.918725

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: agm005157698).

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 agm005157698
data_agm005157698
_cell_length_a     4.07751
_cell_length_b     9.00940
_cell_length_c     11.88485
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.07886
_cell_volume       425.27580
_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
  La1 La 0.87529 0.75059 0.79766 1.00000
  La2 La 0.11775 0.23550 0.67028 1.00000
  La3 La 0.12471 0.24941 0.29766 1.00000
  La4 La 0.88225 0.76450 0.17028 1.00000
  Cu1 Cu 0.75000 0.49999 0.60307 1.00000
  Cu2 Cu 0.25000 0.50001 0.10307 1.00000
  Sb1 Sb 0.59266 0.18531 0.96707 1.00000
  Sb2 Sb 0.40734 0.81469 0.46707 1.00000
  S1 S 0.35440 0.70881 0.98837 1.00000
  S2 S 0.69955 0.39910 0.79964 1.00000
  S3 S 0.50450 0.00899 0.78352 1.00000
  S4 S 0.30667 0.61334 0.64184 1.00000
  S5 S 0.96589 0.93178 0.57252 1.00000
  S6 S 0.64560 0.29119 0.48837 1.00000
  S7 S 0.30045 0.60090 0.29964 1.00000
  S8 S 0.49550 0.99101 0.28352 1.00000
  S9 S 0.69333 0.38666 0.14184 1.00000
  S10 S 0.03411 0.06822 0.07252 1.00000
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