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Cd3Co2H9

Alexandria ALEX

Alex-ID: agm006192015 · Space group: C2/m (#12)

Basic Information

Formula
Cd3Co2H9
Alex-ID
agm006192015
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
137.83
ų
Cell a
4.6487
Å
Cell b
4.6430
Å
Cell c
7.9819
Å
α angle
73.57
°
β angle
106.70
°
γ angle
122.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Co2H9
Co
2.00 · 14.3%
Cd
3.00 · 21.4%
H
9.00 · 64.3%

Energy & Stability

Energy above hull
0.1251
eV/atom
Formation energy
0.0776
eV/atom
Corrected total energy
-45.0901
eV
Raw total energy
-45.0901
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9069
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_664_spg12

Decomposition

Co3H2 Cd CdH4

Computed at

2024-02-01 20:31:48

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: agm006192015).

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 agm006192015
data_agm006192015
_cell_length_a     4.64867
_cell_length_b     4.64300
_cell_length_c     7.98189
_cell_angle_alpha  73.56852
_cell_angle_beta   106.70335
_cell_angle_gamma  122.20315
_cell_volume       137.82626
_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 0.29176 0.70541 0.87234 1.00000
  Co2 Co 0.70824 0.29459 0.12766 1.00000
  Cd1 Cd 0.38887 0.62307 0.33420 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
  Cd3 Cd 0.61113 0.37693 0.66580 1.00000
  H1 H 0.87221 0.54922 0.25784 1.00000
  H2 H 0.89678 0.10909 0.25610 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.10322 0.89090 0.74390 1.00000
  H5 H 0.54161 0.86292 0.74138 1.00000
  H6 H 0.45839 0.13708 0.25862 1.00000
  H7 H 0.12779 0.45078 0.74216 1.00000
  H8 H 0.00000 0.50000 0.00000 1.00000
  H9 H 0.50000 0.50000 0.00000 1.00000
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