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Co2H8Ru3

Alexandria ALEX

Alex-ID: agm006410285 · Space group: C2/m (#12)

Basic Information

Formula
Co2H8Ru3
Alex-ID
agm006410285
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
96.59
ų
Cell a
4.7730
Å
Cell b
4.7730
Å
Cell c
4.6434
Å
α angle
83.41
°
β angle
83.41
°
γ angle
67.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2H8Ru3
Co
2.00 · 15.4%
H
8.00 · 61.5%
Ru
3.00 · 23.1%

Energy & Stability

Energy above hull
0.1965
eV/atom
Formation energy
0.1773
eV/atom
Corrected total energy
-65.6877
eV
Raw total energy
-65.6877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
9.3166
Total magnetisation
4.4186
μB

Additional Information

Prototype ID

A2B3C8_274_spg12

Decomposition

H8Ru3 CoH Ru

Computed at

2024-02-29 15:09:55.862120

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: agm006410285).

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 agm006410285
data_agm006410285
_cell_length_a     4.77300
_cell_length_b     4.77300
_cell_length_c     4.64340
_cell_angle_alpha  83.40800
_cell_angle_beta   83.40800
_cell_angle_gamma  67.20752
_cell_volume       96.59288
_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 0.34965 0.34965 0.55240 1.00000
  Co2 Co 0.65035 0.65035 0.44760 1.00000
  H1 H 0.64787 0.64787 0.07222 1.00000
  H2 H 0.35213 0.35213 0.92778 1.00000
  H3 H 0.12385 0.12385 0.14263 1.00000
  H4 H 0.87615 0.87615 0.85737 1.00000
  H5 H 0.06856 0.63793 0.34244 1.00000
  H6 H 0.63793 0.06856 0.34244 1.00000
  H7 H 0.36207 0.93144 0.65756 1.00000
  H8 H 0.93144 0.36207 0.65756 1.00000
  Ru1 Ru 0.00000 0.00000 0.50000 1.00000
  Ru2 Ru 0.74227 0.25773 0.00000 1.00000
  Ru3 Ru 0.25773 0.74227 0.00000 1.00000
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