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Co6H8Rh

Alexandria ALEX

Alex-ID: agm072143561 · Space group: R-3 (#148)

Basic Information

Formula
Co6H8Rh
Alex-ID
agm072143561
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
96.82
ų
Cell a
4.6730
Å
Cell b
4.6730
Å
Cell c
4.6730
Å
α angle
99.95
°
β angle
99.95
°
γ angle
99.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co6H8Rh
Co
6.00 · 40.0%
H
8.00 · 53.3%
Rh
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0809
eV/atom
Formation energy
0.0260
eV/atom
Corrected total energy
-75.6218
eV
Raw total energy
-75.6218
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
10.3215
Total magnetisation
7.2076
μB

Additional Information

Prototype ID

AB6C8_3_spg148

Decomposition

Co3H2 H8Rh3 CoH

Computed at

2024-10-06 09:55:56.168863

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: agm072143561).

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 agm072143561
data_agm072143561
_cell_length_a     4.67301
_cell_length_b     4.67301
_cell_length_c     4.67301
_cell_angle_alpha  99.94917
_cell_angle_beta   99.94917
_cell_angle_gamma  99.94917
_cell_volume       96.81511
_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 0.71084 0.42187 0.86619 1.00000
  Co2 Co 0.42187 0.86619 0.71084 1.00000
  Co3 Co 0.86619 0.71084 0.42187 1.00000
  Co4 Co 0.28916 0.57813 0.13381 1.00000
  Co5 Co 0.57813 0.13381 0.28916 1.00000
  Co6 Co 0.13381 0.28916 0.57813 1.00000
  H1 H 0.62926 0.62926 0.62926 1.00000
  H2 H 0.37074 0.37074 0.37074 1.00000
  H3 H 0.63712 0.77349 0.10101 1.00000
  H4 H 0.77349 0.10101 0.63712 1.00000
  H5 H 0.10101 0.63712 0.77349 1.00000
  H6 H 0.36288 0.22651 0.89899 1.00000
  H7 H 0.22651 0.89899 0.36288 1.00000
  H8 H 0.89899 0.36288 0.22651 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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