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La2YCuS5

Alexandria ALEX

Alex-ID: agm005152345 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
La2YCuS5
Alex-ID
agm005152345
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
397.64
ų
Cell a
3.9757
Å
Cell b
8.5289
Å
Cell c
12.0590
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La2YCuS5
La
4.00 · 22.2%
Y
2.00 · 11.1%
Cu
2.00 · 11.1%
S
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0001
eV/atom
Formation energy
-2.2124
eV/atom
Corrected total energy
-122.0530
eV
Raw total energy
-115.4184
eV

Electronic Structure

Indirect band gap
0.0054
eV
Direct band gap
0.1807
eV
DOS at Fermi level
1.2140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_217_spg36

Decomposition

La(YS2)3 LaCuS2 La2S3

Computed at

2023-01-19 13:53:23.331039

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: agm005152345).

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 agm005152345
data_agm005152345
_cell_length_a     3.97568
_cell_length_b     8.52895
_cell_length_c     12.05901
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.47789
_cell_volume       397.64056
_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 0.88365 0.76731 0.84481 1.00000
  La2 La 0.11692 0.23384 0.69449 1.00000
  La3 La 0.11635 0.23269 0.34481 1.00000
  La4 La 0.88308 0.76616 0.19449 1.00000
  Y1 Y 0.81952 0.63904 0.52483 1.00000
  Y2 Y 0.18048 0.36096 0.02483 1.00000
  Cu1 Cu 0.55187 0.10374 0.92562 1.00000
  Cu2 Cu 0.44813 0.89626 0.42562 1.00000
  S1 S 0.34528 0.69057 0.01913 1.00000
  S2 S 0.68908 0.37815 0.86430 1.00000
  S3 S 0.49530 0.99061 0.75308 1.00000
  S4 S 0.30183 0.60366 0.68312 1.00000
  S5 S 0.98176 0.96351 0.51458 1.00000
  S6 S 0.65472 0.30943 0.51913 1.00000
  S7 S 0.31092 0.62185 0.36430 1.00000
  S8 S 0.50470 0.00939 0.25308 1.00000
  S9 S 0.69817 0.39634 0.18312 1.00000
  S10 S 0.01824 0.03649 0.01458 1.00000
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