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Co3H3Ru2

Alexandria ALEX

Alex-ID: agm007262948 · Space group: P-1 (#2)

Basic Information

Formula
Co3H3Ru2
Alex-ID
agm007262948
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
70.45
ų
Cell a
3.9253
Å
Cell b
4.6067
Å
Cell c
4.8355
Å
α angle
66.02
°
β angle
67.49
°
γ angle
65.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3H3Ru2
Co
3.00 · 37.5%
H
3.00 · 37.5%
Ru
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2104
eV/atom
Formation energy
0.1789
eV/atom
Corrected total energy
-48.2108
eV
Raw total energy
-48.2108
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
6.6634
Total magnetisation
4.6000
μB

Additional Information

Prototype ID

A2B3C3_1826_spg2

Decomposition

CoH Ru

Computed at

2024-06-24 12:06:31.785268

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: agm007262948).

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 agm007262948
data_agm007262948
_cell_length_a     3.92532
_cell_length_b     4.60674
_cell_length_c     4.83553
_cell_angle_alpha  66.02487
_cell_angle_beta   67.48538
_cell_angle_gamma  65.97023
_cell_volume       70.45113
_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 0.28056 0.08504 0.86053 1.00000
  Co2 Co 0.00000 0.00000 0.50000 1.00000
  Co3 Co 0.71944 0.91496 0.13947 1.00000
  H1 H 0.83593 0.30173 0.05356 1.00000
  H2 H 0.16407 0.69827 0.94644 1.00000
  H3 H 0.50000 0.00000 0.50000 1.00000
  Ru1 Ru 0.35164 0.47633 0.31011 1.00000
  Ru2 Ru 0.64836 0.52367 0.68989 1.00000
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