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CoHRh8

Alexandria ALEX

Alex-ID: agm007655644 · Space group: R-3 (#148)

Basic Information

Formula
CoHRh8
Alex-ID
agm007655644
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
127.51
ų
Cell a
7.1870
Å
Cell b
7.1870
Å
Cell c
7.1870
Å
α angle
38.20
°
β angle
38.20
°
γ angle
38.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoHRh8
Co
1.00 · 10.0%
H
1.00 · 10.0%
Rh
8.00 · 80.0%

Energy & Stability

Energy above hull
0.0431
eV/atom
Formation energy
0.0295
eV/atom
Corrected total energy
-68.8806
eV
Raw total energy
-68.8805
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.5490
Total magnetisation
2.6988
μB

Additional Information

Prototype ID

ABC8_53_spg148

Decomposition

H8Rh3 Co Rh

Computed at

2024-03-16 07:45:52.275121

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: agm007655644).

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 agm007655644
data_agm007655644
_cell_length_a     7.18704
_cell_length_b     7.18704
_cell_length_c     7.18704
_cell_angle_alpha  38.20445
_cell_angle_beta   38.20445
_cell_angle_gamma  38.20445
_cell_volume       127.51336
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.66750 0.66750 0.66750 1.00000
  Rh2 Rh 0.33250 0.33250 0.33250 1.00000
  Rh3 Rh 0.78328 0.10430 0.43844 1.00000
  Rh4 Rh 0.10430 0.43844 0.78328 1.00000
  Rh5 Rh 0.43844 0.78328 0.10430 1.00000
  Rh6 Rh 0.56156 0.21672 0.89570 1.00000
  Rh7 Rh 0.89570 0.56156 0.21672 1.00000
  Rh8 Rh 0.21672 0.89570 0.56156 1.00000
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