Navigation

HEAS Data Platform · Materials Science Database

Cs5OsS5

Alexandria ALEX

Alex-ID: agm003673439 · Space group: C2/m (#12)

Basic Information

Formula
Cs5OsS5
Alex-ID
agm003673439
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
411.17
ų
Cell a
6.3387
Å
Cell b
8.2227
Å
Cell c
9.1335
Å
α angle
108.95
°
β angle
90.00
°
γ angle
112.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5OsS5
Cs
5.00 · 45.5%
Os
1.00 · 9.1%
S
5.00 · 45.5%

Energy & Stability

Energy above hull
0.3339
eV/atom
Formation energy
-0.8351
eV/atom
Corrected total energy
-45.3353
eV
Raw total energy
-42.0180
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0147
eV
DOS at Fermi level
6.0432
Total magnetisation
2.5691
μB

Additional Information

Prototype ID

AB5C5_36_spg12

Decomposition

Os CsS

Computed at

2022-04-09 17:58:39.520136

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: agm003673439).

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 agm003673439
data_agm003673439
_cell_length_a     6.33872
_cell_length_b     8.22266
_cell_length_c     9.13352
_cell_angle_alpha  108.94703
_cell_angle_beta   90.00000
_cell_angle_gamma  112.67119
_cell_volume       411.17212
_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 0.69675 0.39349 0.28960 1.00000
  Cs2 Cs 0.65986 0.31973 0.82174 1.00000
  Cs3 Cs 0.00000 0.00000 0.50000 1.00000
  Cs4 Cs 0.34014 0.68027 0.17826 1.00000
  Cs5 Cs 0.30325 0.60651 0.71040 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  S1 S 0.88065 0.76131 0.10881 1.00000
  S2 S 0.88292 0.76584 0.74693 1.00000
  S3 S 0.50000 0.00000 0.00000 1.00000
  S4 S 0.11708 0.23416 0.25307 1.00000
  S5 S 0.11935 0.23869 0.89119 1.00000
Get direct link