Navigation

HEAS Data Platform · Materials Science Database

Cs3(OsO4)2

Alexandria ALEX

Alex-ID: agm005601767 · Space group: R-3m (#166)

Basic Information

Formula
Cs3(OsO4)2
Alex-ID
agm005601767
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
296.17
ų
Cell a
6.5656
Å
Cell b
6.5656
Å
Cell c
8.7925
Å
α angle
68.08
°
β angle
68.08
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3(OsO4)2
Cs
3.00 · 23.1%
Os
2.00 · 15.4%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.7915
eV/atom
Corrected total energy
-87.9835
eV
Raw total energy
-82.3652
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5348
Total magnetisation
3.0015
μB

Additional Information

Prototype ID

A2B3C8_4_spg166

Decomposition

Cs3(OsO4)2

Computed at

2023-06-16 04:38:15.235772

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: agm005601767).

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 agm005601767
data_agm005601767
_cell_length_a     6.56561
_cell_length_b     6.56561
_cell_length_c     8.79251
_cell_angle_alpha  68.07674
_cell_angle_beta   68.07675
_cell_angle_gamma  59.99999
_cell_volume       296.17006
_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 0.00000 0.00000 0.00000 1.00000
  Cs2 Cs 0.20260 0.20260 0.39220 1.00000
  Cs3 Cs 0.79740 0.79740 0.60780 1.00000
  Os1 Os 0.40642 0.40642 0.78073 1.00000
  Os2 Os 0.59358 0.59358 0.21927 1.00000
  O1 O 0.33147 0.33147 0.00558 1.00000
  O2 O 0.66853 0.66853 0.99442 1.00000
  O3 O 0.28375 0.72891 0.70359 1.00000
  O4 O 0.72891 0.28375 0.70359 1.00000
  O5 O 0.28375 0.28375 0.70359 1.00000
  O6 O 0.27109 0.71625 0.29641 1.00000
  O7 O 0.71625 0.27109 0.29641 1.00000
  O8 O 0.71625 0.71625 0.29641 1.00000
Get direct link