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Cs5SmS5

Alexandria ALEX

Alex-ID: agm003673445 · Space group: C2/m (#12)

Basic Information

Formula
Cs5SmS5
Alex-ID
agm003673445
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
458.16
ų
Cell a
6.5721
Å
Cell b
8.6751
Å
Cell c
9.1837
Å
α angle
107.54
°
β angle
90.00
°
γ angle
112.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5SmS5
Cs
5.00 · 45.5%
Sm
1.00 · 9.1%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2500
eV/atom
Formation energy
-1.3357
eV/atom
Corrected total energy
-44.3359
eV
Raw total energy
-41.0186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0076
eV
DOS at Fermi level
12.5346
Total magnetisation
2.0957
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

CsSmS2 Cs2S CsS

Computed at

2022-04-09 17:57:15.314498

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: agm003673445).

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 agm003673445
data_agm003673445
_cell_length_a     6.57209
_cell_length_b     8.67510
_cell_length_c     9.18370
_cell_angle_alpha  107.54246
_cell_angle_beta   90.00000
_cell_angle_gamma  112.25877
_cell_volume       458.15861
_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 0.69498 0.38995 0.30666 1.00000
  Cs2 Cs 0.67029 0.34059 0.83557 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.32971 0.65941 0.16443 1.00000
  Cs5 Cs 0.30502 0.61005 0.69334 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  S1 S 0.86810 0.73621 0.13178 1.00000
  S2 S 0.86505 0.73010 0.71467 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.13495 0.26990 0.28533 1.00000
  S5 S 0.13190 0.26379 0.86822 1.00000
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