Navigation

HEAS Data Platform · Materials Science Database

Co2H8PdRu

Alexandria ALEX

Alex-ID: agm007242889 · Space group: C2/m (#12)

Basic Information

Formula
Co2H8PdRu
Alex-ID
agm007242889
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
82.58
ų
Cell a
4.1804
Å
Cell b
4.8355
Å
Cell c
5.0755
Å
α angle
89.05
°
β angle
114.37
°
γ angle
115.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2H8PdRu
Co
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%
Ru
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
-0.0024
eV/atom
Corrected total energy
-54.6624
eV
Raw total energy
-54.6624
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0043
eV
DOS at Fermi level
6.3958
Total magnetisation
1.4786
μB

Additional Information

Prototype ID

ABC2D8_227_spg1

Decomposition

H8Ru3 H4Pd CoH Ru

Computed at

2024-03-26 07:29:03.083365

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: agm007242889).

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 agm007242889
data_agm007242889
_cell_length_a     4.18040
_cell_length_b     4.83546
_cell_length_c     5.07553
_cell_angle_alpha  89.05255
_cell_angle_beta   114.37281
_cell_angle_gamma  115.65567
_cell_volume       82.58165
_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 0.30621 0.85924 0.61634 1.00000
  Co2 Co 0.79501 0.04394 0.40736 1.00000
  H1 H 0.74764 0.18551 0.69007 1.00000
  H2 H 0.52085 0.64716 0.80015 1.00000
  H3 H 0.06486 0.64768 0.80111 1.00000
  H4 H 0.35361 0.71758 0.33368 1.00000
  H5 H 0.58023 0.25588 0.22351 1.00000
  H6 H 0.03634 0.25543 0.22257 1.00000
  H7 H 0.83446 0.71728 0.33305 1.00000
  H8 H 0.26672 0.18580 0.69066 1.00000
  Pd1 Pd 0.05055 0.95154 0.01185 1.00000
  Ru1 Ru 0.55061 0.45156 0.51185 1.00000
Get direct link