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RbCo2Os

Alexandria ALEX

Alex-ID: agm002817543 · Space group: I-42d (#122)

Basic Information

Formula
RbCo2Os
Alex-ID
agm002817543
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
195.16
ų
Cell a
7.3251
Å
Cell b
7.3251
Å
Cell c
6.3291
Å
α angle
54.64
°
β angle
54.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCo2Os
Co
4.00 · 50.0%
Os
2.00 · 25.0%
Rb
2.00 · 25.0%

Energy & Stability

Energy above hull
1.4114
eV/atom
Formation energy
1.4114
eV/atom
Corrected total energy
-41.5982
eV
Raw total energy
-41.5982
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0153
eV
DOS at Fermi level
6.8171
Total magnetisation
5.6268
μB

Additional Information

Prototype ID

ABC2_1068_spg122

Decomposition

Rb Co Os

Computed at

2017-01-14 18:33:19

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: agm002817543).

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 agm002817543
data_agm002817543
_cell_length_a     7.32511
_cell_length_b     7.32511
_cell_length_c     6.32912
_cell_angle_alpha  54.64206
_cell_angle_beta   54.64206
_cell_angle_gamma  90.00000
_cell_volume       195.16154
_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
  Co1 Co 0.74238 0.12500 0.25000 1.00000
  Co2 Co 0.00762 0.62500 0.25000 1.00000
  Co3 Co 0.37500 0.25762 0.75000 1.00000
  Co4 Co 0.87500 0.99238 0.75000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.75000 0.25000 0.50000 1.00000
  Rb1 Rb 0.50000 0.50000 0.00000 1.00000
  Rb2 Rb 0.25000 0.75000 0.50000 1.00000
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