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Lu(CuS)3

Alexandria ALEX

Alex-ID: agm005287787 · Space group: P-3m1 (#164)

Basic Information

Formula
Lu(CuS)3
Alex-ID
agm005287787
Elements
3
Sites
14
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
243.11
ų
Cell a
3.8430
Å
Cell b
3.8430
Å
Cell c
19.0078
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu(CuS)3
Lu
2.00 · 14.3%
Cu
6.00 · 42.9%
S
6.00 · 42.9%

Energy & Stability

Energy above hull
0.1595
eV/atom
Formation energy
-0.9523
eV/atom
Corrected total energy
-72.0985
eV
Raw total energy
-68.1177
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0397
eV
DOS at Fermi level
5.8119
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_195_spg164

Decomposition

Cu3S2 LuCuS2 Cu

Computed at

2023-05-06 23:29:28.793911

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: agm005287787).

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 agm005287787
data_agm005287787
_cell_length_a     3.84302
_cell_length_b     3.84302
_cell_length_c     19.00784
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       243.11287
_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
  Lu1 Lu 0.00000 0.00000 0.17087 1.00000
  Lu2 Lu 0.00000 0.00000 0.82913 1.00000
  Cu1 Cu 0.66667 0.33333 0.95404 1.00000
  Cu2 Cu 0.66667 0.33333 0.56628 1.00000
  Cu3 Cu 0.66667 0.33333 0.29649 1.00000
  Cu4 Cu 0.33333 0.66667 0.04596 1.00000
  Cu5 Cu 0.33333 0.66667 0.70351 1.00000
  Cu6 Cu 0.33333 0.66667 0.43372 1.00000
  S1 S 0.66667 0.33333 0.08298 1.00000
  S2 S 0.66667 0.33333 0.75121 1.00000
  S3 S 0.66667 0.33333 0.41486 1.00000
  S4 S 0.33333 0.66667 0.91702 1.00000
  S5 S 0.33333 0.66667 0.58514 1.00000
  S6 S 0.33333 0.66667 0.24879 1.00000
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