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CsCu2(SbS3)2

Alexandria ALEX

Alex-ID: agm004575715 · Space group: C2/m (#12)

Basic Information

Formula
CsCu2(SbS3)2
Alex-ID
agm004575715
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
356.79
ų
Cell a
6.8918
Å
Cell b
7.4502
Å
Cell c
9.7875
Å
α angle
122.05
°
β angle
90.03
°
γ angle
62.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsCu2(SbS3)2
Cs
1.00 · 9.1%
Cu
2.00 · 18.2%
Sb
2.00 · 18.2%
S
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1224
eV/atom
Formation energy
-0.6378
eV/atom
Corrected total energy
-49.2012
eV
Raw total energy
-45.2205
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3817
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_677_spg12

Decomposition

CuS Cs5Sb13S22 CsSbS6 Cs2Sb4S7

Computed at

2022-06-25 00:52:02.046205

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: agm004575715).

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 agm004575715
data_agm004575715
_cell_length_a     6.89175
_cell_length_b     7.45018
_cell_length_c     9.78749
_cell_angle_alpha  122.04921
_cell_angle_beta   90.03269
_cell_angle_gamma  62.40183
_cell_volume       356.79272
_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
  Cs1 Cs 0.50000 0.00000 0.50000 1.00000
  Cu1 Cu 0.11863 0.76214 0.79403 1.00000
  Cu2 Cu 0.88137 0.23786 0.20597 1.00000
  Sb1 Sb 0.81052 0.37881 0.93418 1.00000
  Sb2 Sb 0.18948 0.62119 0.06582 1.00000
  S1 S 0.43042 0.62156 0.87252 1.00000
  S2 S 0.05108 0.37979 0.12824 1.00000
  S3 S 0.02375 0.95305 0.67410 1.00000
  S4 S 0.94892 0.62021 0.87176 1.00000
  S5 S 0.97625 0.04695 0.32590 1.00000
  S6 S 0.56958 0.37844 0.12748 1.00000
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