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CoH7Ru2

Alexandria ALEX

Alex-ID: agm006445810 · Space group: Cmmm (#65)

Basic Information

Formula
CoH7Ru2
Alex-ID
agm006445810
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
69.69
ų
Cell a
4.9588
Å
Cell b
4.9588
Å
Cell c
2.9820
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoH7Ru2
Co
1.00 · 10.0%
H
7.00 · 70.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.2374
eV/atom
Formation energy
0.2217
eV/atom
Corrected total energy
-46.1366
eV
Raw total energy
-46.1366
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0049
eV
DOS at Fermi level
5.7345
Total magnetisation
2.8393
μB

Additional Information

Prototype ID

AB2C7_290_spg65

Decomposition

H8Ru3 CoH H2

Computed at

2024-02-28 23:56:33.680023

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: agm006445810).

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 agm006445810
data_agm006445810
_cell_length_a     4.95877
_cell_length_b     4.95877
_cell_length_c     2.98196
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.11331
_cell_volume       69.69101
_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 0.50000 0.50000 0.00000 1.00000
  H1 H 0.87505 0.12495 0.00000 1.00000
  H2 H 0.12495 0.87505 0.00000 1.00000
  H3 H 0.40524 0.15500 0.50000 1.00000
  H4 H 0.59476 0.84500 0.50000 1.00000
  H5 H 0.15500 0.40524 0.50000 1.00000
  H6 H 0.84500 0.59476 0.50000 1.00000
  H7 H 0.00000 0.00000 0.50000 1.00000
  Ru1 Ru 0.77505 0.22495 0.50000 1.00000
  Ru2 Ru 0.22495 0.77505 0.50000 1.00000
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