Navigation

HEAS Data Platform · Materials Science Database

Cs2RbOs

Alexandria ALEX

Alex-ID: agm005496077 · Space group: Fd-3m (#227)

Basic Information

Formula
Cs2RbOs
Alex-ID
agm005496077
Elements
3
Sites
8
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
557.94
ų
Cell a
9.2406
Å
Cell b
9.2406
Å
Cell c
9.2406
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbOs
Cs
4.00 · 50.0%
Rb
2.00 · 25.0%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
1.4597
eV/atom
Formation energy
1.4597
eV/atom
Corrected total energy
-16.1426
eV
Raw total energy
-16.1426
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.0897
Total magnetisation
1.4567
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

Cs Rb Os

Computed at

2023-03-19 03:21:09.715119

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: agm005496077).

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 agm005496077
data_agm005496077
_cell_length_a     9.24064
_cell_length_b     9.24064
_cell_length_c     9.24064
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       557.94477
_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 0.12500 0.62500 0.62500 1.00000
  Cs2 Cs 0.62500 0.12500 0.62500 1.00000
  Cs3 Cs 0.62500 0.62500 0.12500 1.00000
  Cs4 Cs 0.62500 0.62500 0.62500 1.00000
  Rb1 Rb 0.25000 0.25000 0.25000 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.75000 0.75000 0.75000 1.00000
  Os2 Os 0.50000 0.50000 0.50000 1.00000
Get direct link