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Sm2CuS

Alexandria ALEX

Alex-ID: agm005756409 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Sm2CuS
Alex-ID
agm005756409
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
186.30
ų
Cell a
4.0181
Å
Cell b
3.9896
Å
Cell c
11.7917
Å
α angle
99.74
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sm2CuS
Sm
4.00 · 50.0%
Cu
2.00 · 25.0%
S
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0058
eV/atom
Formation energy
-1.2620
eV/atom
Corrected total energy
-45.5648
eV
Raw total energy
-44.2379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
4.9645
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_434_spg63

Decomposition

Sm6CuS5 SmCu

Computed at

2023-07-13 15:09:45.066765

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: agm005756409).

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 agm005756409
data_agm005756409
_cell_length_a     4.01806
_cell_length_b     3.98959
_cell_length_c     11.79174
_cell_angle_alpha  99.73948
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.30190
_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
  Sm1 Sm 0.75000 0.68805 0.37610 1.00000
  Sm2 Sm 0.25000 0.31195 0.62390 1.00000
  Sm3 Sm 0.75000 0.92966 0.85931 1.00000
  Sm4 Sm 0.25000 0.07034 0.14069 1.00000
  Cu1 Cu 0.25000 0.46438 0.92875 1.00000
  Cu2 Cu 0.75000 0.53562 0.07125 1.00000
  S1 S 0.25000 0.19169 0.38339 1.00000
  S2 S 0.75000 0.80831 0.61661 1.00000
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