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CsOs2Ru

Alexandria ALEX

Alex-ID: agm002881237 · Space group: I-42d (#122)

Basic Information

Formula
CsOs2Ru
Alex-ID
agm002881237
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
213.24
ų
Cell a
7.4704
Å
Cell b
7.4704
Å
Cell c
6.5195
Å
α angle
55.05
°
β angle
55.05
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsOs2Ru
Cs
2.00 · 25.0%
Ru
2.00 · 25.0%
Os
4.00 · 50.0%

Energy & Stability

Energy above hull
1.9784
eV/atom
Formation energy
1.9649
eV/atom
Corrected total energy
-49.4643
eV
Raw total energy
-49.4643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.1856
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_159_spg122

Decomposition

Os2Ru Cs

Computed at

2023-03-26 17:00:37.014406

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: agm002881237).

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 agm002881237
data_agm002881237
_cell_length_a     7.47040
_cell_length_b     7.47040
_cell_length_c     6.51949
_cell_angle_alpha  55.04533
_cell_angle_beta   55.04533
_cell_angle_gamma  90.00000
_cell_volume       213.23974
_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 0.75000 0.25000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
  Os1 Os 0.51996 0.12500 0.25000 1.00000
  Os2 Os 0.23004 0.62500 0.25000 1.00000
  Os3 Os 0.37500 0.48004 0.75000 1.00000
  Os4 Os 0.87500 0.76996 0.75000 1.00000
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