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KSm2CuS4

Alexandria ALEX

Alex-ID: agm003220331 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
KSm2CuS4
Alex-ID
agm003220331
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
387.23
ų
Cell a
7.1850
Å
Cell b
7.1850
Å
Cell c
13.9311
Å
α angle
90.00
°
β angle
90.00
°
γ angle
147.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KSm2CuS4
K
2.00 · 12.5%
Sm
4.00 · 25.0%
Cu
2.00 · 12.5%
S
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.9804
eV/atom
Corrected total energy
-93.9792
eV
Raw total energy
-88.6715
eV

Electronic Structure

Indirect band gap
0.9416
eV
Direct band gap
1.0480
eV
DOS at Fermi level
-0.0192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_128_spg63

Decomposition

KSm2CuS4

Computed at

2021-12-15 17:51:07.271195

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: agm003220331).

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 agm003220331
data_agm003220331
_cell_length_a     7.18503
_cell_length_b     7.18503
_cell_length_c     13.93112
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  147.42390
_cell_volume       387.22545
_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
  K1 K 0.10787 0.89213 0.25000 1.00000
  K2 K 0.89213 0.10787 0.75000 1.00000
  Sm1 Sm 0.63445 0.36555 0.93727 1.00000
  Sm2 Sm 0.36555 0.63445 0.43727 1.00000
  Sm3 Sm 0.63445 0.36555 0.56273 1.00000
  Sm4 Sm 0.36555 0.63445 0.06273 1.00000
  Cu1 Cu 0.16287 0.83713 0.75000 1.00000
  Cu2 Cu 0.83713 0.16287 0.25000 1.00000
  S1 S 0.00000 0.00000 0.50000 1.00000
  S2 S 0.00000 0.00000 0.00000 1.00000
  S3 S 0.73727 0.26273 0.11352 1.00000
  S4 S 0.26273 0.73727 0.88648 1.00000
  S5 S 0.56987 0.43013 0.75000 1.00000
  S6 S 0.73727 0.26273 0.38648 1.00000
  S7 S 0.43013 0.56987 0.25000 1.00000
  S8 S 0.26273 0.73727 0.61352 1.00000
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