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In2CoH6Ru

Alexandria ALEX

Alex-ID: agm007404366 · Space group: Cm (#8)

Basic Information

Formula
In2CoH6Ru
Alex-ID
agm007404366
Elements
4
Sites
10
Space group
Cm (#8)
Crystal system
monoclinic
Volume
92.57
ų
Cell a
4.6531
Å
Cell b
4.6531
Å
Cell c
4.6140
Å
α angle
74.37
°
β angle
74.37
°
γ angle
88.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2CoH6Ru
In
2.00 · 20.0%
Co
1.00 · 10.0%
H
6.00 · 60.0%
Ru
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1677
eV/atom
Formation energy
0.1088
eV/atom
Corrected total energy
-40.2890
eV
Raw total energy
-40.2890
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2678
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_273_spg1

Decomposition

InH10 InH5Ru CoH In3Ru

Computed at

2024-03-05 14:12:35.270211

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: agm007404366).

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 agm007404366
data_agm007404366
_cell_length_a     4.65315
_cell_length_b     4.65315
_cell_length_c     4.61398
_cell_angle_alpha  74.37422
_cell_angle_beta   74.37422
_cell_angle_gamma  88.12868
_cell_volume       92.56721
_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
  In1 In 0.15752 0.62979 0.56231 1.00000
  In2 In 0.62979 0.15752 0.56231 1.00000
  Co1 Co 0.04200 0.04200 0.91239 1.00000
  H1 H 0.76805 0.76805 0.05628 1.00000
  H2 H 0.12853 0.12853 0.54895 1.00000
  H3 H 0.26967 0.26967 0.04058 1.00000
  H4 H 0.79126 0.28273 0.05873 1.00000
  H5 H 0.88760 0.88760 0.26079 1.00000
  H6 H 0.28273 0.79126 0.05873 1.00000
  Ru1 Ru 0.55097 0.55097 0.93741 1.00000
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