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CdCoH4Ru

Alexandria ALEX

Alex-ID: agm007656729 · Space group: C2/m (#12)

Basic Information

Formula
CdCoH4Ru
Alex-ID
agm007656729
Elements
4
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
116.20
ų
Cell a
5.0388
Å
Cell b
5.0388
Å
Cell c
6.0416
Å
α angle
71.92
°
β angle
71.92
°
γ angle
53.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCoH4Ru
Cd
2.00 · 14.3%
Co
2.00 · 14.3%
H
8.00 · 57.1%
Ru
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1318
eV/atom
Formation energy
0.0893
eV/atom
Corrected total energy
-59.3147
eV
Raw total energy
-59.3147
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0564
eV
DOS at Fermi level
7.5621
Total magnetisation
1.1455
μB

Additional Information

Prototype ID

ABCD4_544_spg12

Decomposition

Co3H2 CdH4 Cd Ru

Computed at

2024-03-15 17:45:48.780395

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: agm007656729).

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 agm007656729
data_agm007656729
_cell_length_a     5.03878
_cell_length_b     5.03878
_cell_length_c     6.04158
_cell_angle_alpha  71.91716
_cell_angle_beta   71.91716
_cell_angle_gamma  53.91065
_cell_volume       116.19757
_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
  Cd1 Cd 0.00135 0.00135 0.75940 1.00000
  Cd2 Cd 0.99865 0.99865 0.24060 1.00000
  Co1 Co 0.28665 0.28665 0.37070 1.00000
  Co2 Co 0.71335 0.71335 0.62930 1.00000
  H1 H 0.36516 0.36516 0.08057 1.00000
  H2 H 0.63484 0.63484 0.91943 1.00000
  H3 H 0.12677 0.53513 0.58683 1.00000
  H4 H 0.49876 0.49876 0.72882 1.00000
  H5 H 0.46487 0.87323 0.41317 1.00000
  H6 H 0.53513 0.12677 0.58683 1.00000
  H7 H 0.50124 0.50124 0.27118 1.00000
  H8 H 0.87323 0.46487 0.41317 1.00000
  Ru1 Ru 0.70503 0.70503 0.14394 1.00000
  Ru2 Ru 0.29497 0.29497 0.85606 1.00000
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