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Co(H3Rh2)2

Alexandria ALEX

Alex-ID: agm007339341 · Space group: Cm (#8)

Basic Information

Formula
Co(H3Rh2)2
Alex-ID
agm007339341
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
91.65
ų
Cell a
2.8023
Å
Cell b
5.2792
Å
Cell c
6.6054
Å
α angle
81.57
°
β angle
77.64
°
γ angle
74.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(H3Rh2)2
Co
1.00 · 9.1%
H
6.00 · 54.5%
Rh
4.00 · 36.4%

Energy & Stability

Energy above hull
0.1050
eV/atom
Formation energy
0.0306
eV/atom
Corrected total energy
-55.6315
eV
Raw total energy
-55.6315
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
7.9459
Total magnetisation
2.6846
μB

Additional Information

Prototype ID

AB4C6_238_spg8

Decomposition

H8Rh3 Co Rh

Computed at

2024-03-05 14:29:11.945322

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: agm007339341).

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 agm007339341
data_agm007339341
_cell_length_a     2.80233
_cell_length_b     5.27922
_cell_length_c     6.60536
_cell_angle_alpha  81.57047
_cell_angle_beta   77.63797
_cell_angle_gamma  74.69753
_cell_volume       91.64871
_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 0.75597 0.95454 0.16989 1.00000
  H1 H 0.12708 0.64551 0.73829 1.00000
  H2 H 0.21490 0.88414 0.32015 1.00000
  H3 H 0.26339 0.10131 0.01127 1.00000
  H4 H 0.60391 0.46293 0.96992 1.00000
  H5 H 0.79658 0.42523 0.61652 1.00000
  H6 H 0.41289 0.10892 0.69566 1.00000
  Rh1 Rh 0.04266 0.41173 0.14022 1.00000
  Rh2 Rh 0.29004 0.58628 0.47186 1.00000
  Rh3 Rh 0.00000 0.11663 0.51740 1.00000
  Rh4 Rh 0.49268 0.80284 0.84881 1.00000
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