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RbCo(H4Os)2

Alexandria ALEX

Alex-ID: agm007498074 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
RbCo(H4Os)2
Alex-ID
agm007498074
Elements
4
Sites
12
Space group
R-3 (#148)
Crystal system
trigonal
Volume
121.61
ų
Cell a
7.2610
Å
Cell b
7.2610
Å
Cell c
7.2610
Å
α angle
36.56
°
β angle
36.56
°
γ angle
36.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCo(H4Os)2
Rb
1.00 · 8.3%
Co
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1174
eV/atom
Formation energy
0.0074
eV/atom
Corrected total energy
-56.3795
eV
Raw total energy
-56.3795
eV

Electronic Structure

Indirect band gap
0.1440
eV
Direct band gap
0.1440
eV
DOS at Fermi level
4.8228
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_757_spg148

Decomposition

Rb2CoH7 CoH H2 Os

Computed at

2024-03-16 02:19:06.786330

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: agm007498074).

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 agm007498074
data_agm007498074
_cell_length_a     7.26097
_cell_length_b     7.26097
_cell_length_c     7.26097
_cell_angle_alpha  36.56027
_cell_angle_beta   36.56027
_cell_angle_gamma  36.56027
_cell_volume       121.60914
_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
  Rb1 Rb 0.50000 0.50000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  H1 H 0.22854 0.22854 0.22854 1.00000
  H2 H 0.93565 0.25507 0.65354 1.00000
  H3 H 0.77146 0.77146 0.77146 1.00000
  H4 H 0.25507 0.65354 0.93565 1.00000
  H5 H 0.74493 0.34646 0.06435 1.00000
  H6 H 0.65354 0.93565 0.25507 1.00000
  H7 H 0.34646 0.06435 0.74493 1.00000
  H8 H 0.06435 0.74493 0.34646 1.00000
  Os1 Os 0.30786 0.30786 0.30786 1.00000
  Os2 Os 0.69214 0.69214 0.69214 1.00000
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