Navigation

HEAS Data Platform · Materials Science Database

Co(H5Ru2)2

Alexandria ALEX

Alex-ID: agm006489705 · Space group: I4/m (#87)

Basic Information

Formula
Co(H5Ru2)2
Alex-ID
agm006489705
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
97.61
ų
Cell a
5.2339
Å
Cell b
5.2339
Å
Cell c
5.2339
Å
α angle
99.61
°
β angle
99.61
°
γ angle
131.76
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co(H5Ru2)2
Co
1.00 · 6.7%
H
10.00 · 66.7%
Ru
4.00 · 26.7%

Energy & Stability

Energy above hull
0.1201
eV/atom
Formation energy
0.1063
eV/atom
Corrected total energy
-75.0298
eV
Raw total energy
-75.0298
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0028
eV
DOS at Fermi level
11.1923
Total magnetisation
2.5676
μB

Additional Information

Prototype ID

AB4C10_69_spg87

Decomposition

H8Ru3 CoH Ru

Computed at

2024-02-26 10:33:54

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: agm006489705).

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 agm006489705
data_agm006489705
_cell_length_a     5.23393
_cell_length_b     5.23393
_cell_length_c     5.23393
_cell_angle_alpha  99.61237
_cell_angle_beta   99.61237
_cell_angle_gamma  131.76191
_cell_volume       97.61175
_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 0.25000 0.75000 0.50000 1.00000
  H2 H 0.43162 0.33530 0.28888 1.00000
  H3 H 0.66470 0.95358 0.09632 1.00000
  H4 H 0.85726 0.56838 0.90368 1.00000
  H5 H 0.04642 0.14274 0.71112 1.00000
  H6 H 0.56838 0.66470 0.71112 1.00000
  H7 H 0.75000 0.25000 0.50000 1.00000
  H8 H 0.95358 0.85726 0.28888 1.00000
  H9 H 0.14274 0.43162 0.09632 1.00000
  H10 H 0.33530 0.04642 0.90368 1.00000
  Ru1 Ru 0.20195 0.60155 0.80350 1.00000
  Ru2 Ru 0.39845 0.20195 0.60040 1.00000
  Ru3 Ru 0.60155 0.79805 0.39960 1.00000
  Ru4 Ru 0.79805 0.39845 0.19650 1.00000
Get direct link