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Co3H2Rh

Alexandria ALEX

Alex-ID: agm005877673 · Space group: C2/m (#12)

Basic Information

Formula
Co3H2Rh
Alex-ID
agm005877673
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
102.89
ų
Cell a
2.6718
Å
Cell b
5.0140
Å
Cell c
8.0923
Å
α angle
84.36
°
β angle
80.50
°
γ angle
74.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3H2Rh
Co
6.00 · 50.0%
H
4.00 · 33.3%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0360
eV/atom
Formation energy
-0.0095
eV/atom
Corrected total energy
-70.5185
eV
Raw total energy
-70.5185
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0096
eV
DOS at Fermi level
7.4629
Total magnetisation
10.5514
μB

Additional Information

Prototype ID

AB2C3_1453_spg12

Decomposition

H8Rh3 Co Rh

Computed at

2023-07-09 21:20:10.939416

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: agm005877673).

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 agm005877673
data_agm005877673
_cell_length_a     2.67176
_cell_length_b     5.01401
_cell_length_c     8.09229
_cell_angle_alpha  84.35668
_cell_angle_beta   80.49809
_cell_angle_gamma  74.54810
_cell_volume       102.88576
_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 0.11797 0.98723 0.77682 1.00000
  Co2 Co 0.88203 0.01277 0.22318 1.00000
  Co3 Co 0.38384 0.25479 0.97753 1.00000
  Co4 Co 0.61616 0.74521 0.02247 1.00000
  Co5 Co 0.62765 0.22225 0.52246 1.00000
  Co6 Co 0.37235 0.77775 0.47754 1.00000
  H1 H 0.24096 0.63435 0.88373 1.00000
  H2 H 0.75904 0.36565 0.11627 1.00000
  H3 H 0.74419 0.88719 0.62443 1.00000
  H4 H 0.25581 0.11281 0.37557 1.00000
  Rh1 Rh 0.88034 0.51428 0.72504 1.00000
  Rh2 Rh 0.11966 0.48572 0.27496 1.00000
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