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Cs5Cd2S5

Alexandria ALEX

Alex-ID: agm003373677 · Space group: C2/m (#12)

Basic Information

Formula
Cs5Cd2S5
Alex-ID
agm003373677
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
427.04
ų
Cell a
4.3218
Å
Cell b
8.5609
Å
Cell c
12.1196
Å
α angle
99.86
°
β angle
90.00
°
γ angle
104.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5Cd2S5
Cs
5.00 · 41.7%
Cd
2.00 · 16.7%
S
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1438
eV/atom
Formation energy
-1.1139
eV/atom
Corrected total energy
-40.1338
eV
Raw total energy
-36.8165
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
8.7105
Total magnetisation
1.1012
μB

Additional Information

Prototype ID

A2B5C5_24_spg12

Decomposition

Cs2CdS2 CsS

Computed at

2022-02-08 22:07:56.990804

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: agm003373677).

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 agm003373677
data_agm003373677
_cell_length_a     4.32176
_cell_length_b     8.56094
_cell_length_c     12.11962
_cell_angle_alpha  99.85949
_cell_angle_beta   90.00000
_cell_angle_gamma  104.62025
_cell_volume       427.03832
_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
  Cs2 Cs 0.65008 0.30015 0.08057 1.00000
  Cs3 Cs 0.78224 0.56448 0.37053 1.00000
  Cs4 Cs 0.21776 0.43552 0.62947 1.00000
  Cs5 Cs 0.34992 0.69985 0.91943 1.00000
  Cd1 Cd 0.02827 0.05655 0.79512 1.00000
  Cd2 Cd 0.97173 0.94345 0.20488 1.00000
  S1 S 0.11100 0.22200 0.34007 1.00000
  S2 S 0.61703 0.23407 0.78021 1.00000
  S3 S 0.38297 0.76593 0.21979 1.00000
  S4 S 0.88900 0.77800 0.65993 1.00000
  S5 S 0.00000 0.00000 0.00000 1.00000
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