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La2CuS4

Alexandria ALEX

Alex-ID: agm005249406 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
La2CuS4
Alex-ID
agm005249406
Elements
3
Sites
28
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
623.40
ų
Cell a
7.5871
Å
Cell b
7.7476
Å
Cell c
10.9736
Å
α angle
75.12
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2CuS4
La
8.00 · 28.6%
Cu
4.00 · 14.3%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0175
eV/atom
Corrected total energy
-178.5884
eV
Raw total energy
-167.9731
eV

Electronic Structure

Indirect band gap
1.6308
eV
Direct band gap
1.6391
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_540_spg14

Decomposition

La2CuS4

Computed at

2022-12-13 03:52:17.064371

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: agm005249406).

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 agm005249406
data_agm005249406
_cell_length_a     7.58707
_cell_length_b     7.74755
_cell_length_c     10.97364
_cell_angle_alpha  75.11543
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       623.40041
_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 0.29808 0.05958 0.13634 1.00000
  La2 La 0.79808 0.94042 0.36366 1.00000
  La3 La 0.70192 0.94042 0.86366 1.00000
  La4 La 0.20192 0.05958 0.63634 1.00000
  La5 La 0.62758 0.52989 0.67510 1.00000
  La6 La 0.12758 0.47011 0.82490 1.00000
  La7 La 0.37242 0.47011 0.32490 1.00000
  La8 La 0.87242 0.52989 0.17510 1.00000
  Cu1 Cu 0.61726 0.32279 0.99648 1.00000
  Cu2 Cu 0.11726 0.67721 0.50352 1.00000
  Cu3 Cu 0.38274 0.67721 0.00352 1.00000
  Cu4 Cu 0.88274 0.32279 0.49648 1.00000
  S1 S 0.94819 0.11393 0.02307 1.00000
  S2 S 0.44819 0.88607 0.47693 1.00000
  S3 S 0.05181 0.88607 0.97693 1.00000
  S4 S 0.55181 0.11393 0.52307 1.00000
  S5 S 0.06740 0.20999 0.37525 1.00000
  S6 S 0.56740 0.79001 0.12475 1.00000
  S7 S 0.93260 0.79001 0.62475 1.00000
  S8 S 0.43260 0.20999 0.87525 1.00000
  S9 S 0.60307 0.24657 0.20808 1.00000
  S10 S 0.10307 0.75343 0.29192 1.00000
  S11 S 0.39693 0.75343 0.79192 1.00000
  S12 S 0.89693 0.24657 0.70808 1.00000
  S13 S 0.79069 0.55519 0.91243 1.00000
  S14 S 0.29069 0.44481 0.58757 1.00000
  S15 S 0.20931 0.44481 0.08757 1.00000
  S16 S 0.70931 0.55519 0.41243 1.00000
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