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Rb(CoH3)2

Alexandria ALEX

Alex-ID: agm007660239 · Space group: Cmmm (#65)

Basic Information

Formula
Rb(CoH3)2
Alex-ID
agm007660239
Elements
3
Sites
9
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
93.79
ų
Cell a
5.6434
Å
Cell b
4.3642
Å
Cell c
4.3679
Å
α angle
60.67
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(CoH3)2
Rb
1.00 · 11.1%
Co
2.00 · 22.2%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0894
eV/atom
Formation energy
-0.0666
eV/atom
Corrected total energy
-35.2525
eV
Raw total energy
-35.2525
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0995
eV
DOS at Fermi level
3.5157
Total magnetisation
1.7582
μB

Additional Information

Prototype ID

AB2C6_1703_spg2

Decomposition

CoH Rb2CoH7 H2

Computed at

2024-03-10 18:06:52.665485

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: agm007660239).

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 agm007660239
data_agm007660239
_cell_length_a     5.64345
_cell_length_b     4.36417
_cell_length_c     4.36794
_cell_angle_alpha  60.66878
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       93.78666
_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 0.88921 0.99968 1.00000
  Co1 Co 0.00000 0.21615 0.32677 1.00000
  Co2 Co 0.00000 0.56206 0.67277 1.00000
  H1 H 0.18499 0.88912 0.49974 1.00000
  H2 H 0.81501 0.88912 0.49974 1.00000
  H3 H 0.81518 0.38918 0.99978 1.00000
  H4 H 0.00000 0.16737 0.72130 1.00000
  H5 H 0.18482 0.38918 0.99978 1.00000
  H6 H 0.00000 0.61081 0.27828 1.00000
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