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Co(H4Rh3)2

Alexandria ALEX

Alex-ID: agm007349876 · Space group: C2/m (#12)

Basic Information

Formula
Co(H4Rh3)2
Alex-ID
agm007349876
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
129.67
ų
Cell a
3.7846
Å
Cell b
6.3207
Å
Cell c
6.0339
Å
α angle
107.89
°
β angle
108.30
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(H4Rh3)2
Co
1.00 · 6.7%
H
8.00 · 53.3%
Rh
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1116
eV/atom
Formation energy
0.0389
eV/atom
Corrected total energy
-76.5672
eV
Raw total energy
-76.5672
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
12.0884
Total magnetisation
2.3160
μB

Additional Information

Prototype ID

AB6C8_238_spg2

Decomposition

H8Rh3 Co Rh

Computed at

2024-05-02 21:18:58.124445

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: agm007349876).

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 agm007349876
data_agm007349876
_cell_length_a     3.78458
_cell_length_b     6.32066
_cell_length_c     6.03386
_cell_angle_alpha  107.88819
_cell_angle_beta   108.29889
_cell_angle_gamma  89.97790
_cell_volume       129.67377
_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 0.50000 0.00000 0.00000 1.00000
  H1 H 0.34128 0.00894 0.68320 1.00000
  H2 H 0.46414 0.69563 0.92515 1.00000
  H3 H 0.23763 0.35238 0.47517 1.00000
  H4 H 0.65872 0.99106 0.31680 1.00000
  H5 H 0.53586 0.30437 0.07485 1.00000
  H6 H 0.76237 0.64762 0.52483 1.00000
  H7 H 0.89819 0.36488 0.79516 1.00000
  H8 H 0.10181 0.63512 0.20484 1.00000
  Rh1 Rh 0.27226 0.66517 0.54451 1.00000
  Rh2 Rh 0.16657 0.00843 0.33237 1.00000
  Rh3 Rh 0.04716 0.31890 0.09384 1.00000
  Rh4 Rh 0.72774 0.33483 0.45549 1.00000
  Rh5 Rh 0.83343 0.99157 0.66763 1.00000
  Rh6 Rh 0.95284 0.68110 0.90616 1.00000
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