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CoH3PdRh

Alexandria ALEX

Alex-ID: agm006994989 · Space group: C2/m (#12)

Basic Information

Formula
CoH3PdRh
Alex-ID
agm006994989
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
98.84
ų
Cell a
5.4302
Å
Cell b
5.4302
Å
Cell c
6.9718
Å
α angle
73.51
°
β angle
73.51
°
γ angle
30.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoH3PdRh
Co
2.00 · 16.7%
H
6.00 · 50.0%
Pd
2.00 · 16.7%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.1125
eV/atom
Formation energy
0.0113
eV/atom
Corrected total energy
-58.6394
eV
Raw total energy
-58.6394
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0040
eV
DOS at Fermi level
11.1740
Total magnetisation
3.4929
μB

Additional Information

Prototype ID

ABCD3_925_spg2

Decomposition

H8Rh3 HPd Co Rh

Computed at

2024-03-15 17:07:09.009634

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: agm006994989).

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 agm006994989
data_agm006994989
_cell_length_a     5.43024
_cell_length_b     5.43024
_cell_length_c     6.97180
_cell_angle_alpha  73.51091
_cell_angle_beta   73.51091
_cell_angle_gamma  30.19880
_cell_volume       98.83820
_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 0.96950 0.96950 0.28716 1.00000
  Co2 Co 0.03050 0.03050 0.71284 1.00000
  H1 H 0.57544 0.57544 0.22283 1.00000
  H2 H 0.42456 0.42456 0.77717 1.00000
  H3 H 0.08254 0.08254 0.44166 1.00000
  H4 H 0.91746 0.91746 0.55834 1.00000
  H5 H 0.33612 0.33612 0.32767 1.00000
  H6 H 0.66388 0.66388 0.67233 1.00000
  Pd1 Pd 0.35841 0.35841 0.04225 1.00000
  Pd2 Pd 0.64159 0.64159 0.95775 1.00000
  Rh1 Rh 0.31235 0.31235 0.62522 1.00000
  Rh2 Rh 0.68765 0.68765 0.37478 1.00000
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