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SmCuS2

Alexandria ALEX

Alex-ID: agm002181595 · Space group: Pnma (#62)

Basic Information

Formula
SmCuS2
Alex-ID
agm002181595
Elements
3
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
351.30
ų
Cell a
4.0258
Å
Cell b
6.3134
Å
Cell c
13.8217
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SmCuS2
S
8.00 · 50.0%
Cu
4.00 · 25.0%
Sm
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0297
eV/atom
Formation energy
-1.6699
eV/atom
Corrected total energy
-95.2712
eV
Raw total energy
-89.9635
eV

Electronic Structure

Indirect band gap
1.5064
eV
Direct band gap
1.5682
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_174_spg62

Decomposition

SmCuS2

Computed at

2017-05-02 23:23:43

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: agm002181595).

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 agm002181595
data_agm002181595
_cell_length_a     4.02581
_cell_length_b     6.31335
_cell_length_c     13.82167
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       351.29671
_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
  S1 S 0.74896 0.50059 0.69963 1.00000
  S2 S 0.24896 0.99941 0.30037 1.00000
  S3 S 0.25104 0.00059 0.80037 1.00000
  S4 S 0.75104 0.49941 0.19963 1.00000
  S5 S 0.74877 0.00222 0.53808 1.00000
  S6 S 0.75123 0.99778 0.03808 1.00000
  S7 S 0.25123 0.50222 0.96192 1.00000
  S8 S 0.24877 0.49778 0.46192 1.00000
  Cu1 Cu 0.75183 0.61920 0.04180 1.00000
  Cu2 Cu 0.24817 0.11921 0.45820 1.00000
  Cu3 Cu 0.25183 0.88080 0.95820 1.00000
  Cu4 Cu 0.74817 0.38079 0.54180 1.00000
  Sm1 Sm 0.24890 0.75225 0.63375 1.00000
  Sm2 Sm 0.74890 0.74775 0.36625 1.00000
  Sm3 Sm 0.75110 0.25225 0.86625 1.00000
  Sm4 Sm 0.25110 0.24775 0.13375 1.00000
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