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Cd(CuH2)4

Alexandria ALEX

Alex-ID: agm007341972 · Space group: P1 (#1)

Basic Information

Formula
Cd(CuH2)4
Alex-ID
agm007341972
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
127.45
ų
Cell a
4.7027
Å
Cell b
5.1774
Å
Cell c
6.1493
Å
α angle
107.26
°
β angle
109.40
°
γ angle
101.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(CuH2)4
Cd
1.00 · 7.7%
Cu
4.00 · 30.8%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1757
eV/atom
Formation energy
0.1447
eV/atom
Corrected total energy
-41.5995
eV
Raw total energy
-41.5995
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1074
eV
DOS at Fermi level
0.9114
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_16_spg12

Decomposition

CuH4 Cu CdH4

Computed at

2025-06-11 22:14:51

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: agm007341972).

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 agm007341972
data_agm007341972
_cell_length_a     4.70275
_cell_length_b     5.17736
_cell_length_c     6.14932
_cell_angle_alpha  107.25882
_cell_angle_beta   109.39811
_cell_angle_gamma  101.30172
_cell_volume       127.45233
_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 0.40069 0.45849 0.86533 1.00000
  Cu1 Cu 0.97248 0.97683 0.87671 1.00000
  Cu2 Cu 0.55163 0.03767 0.05272 1.00000
  Cu3 Cu 0.53442 0.02749 0.54136 1.00000
  Cu4 Cu 0.96524 0.96535 0.40067 1.00000
  H1 H 0.73745 0.17326 0.38599 1.00000
  H2 H 0.17963 0.75714 0.39647 1.00000
  H3 H 0.32238 0.24899 0.51049 1.00000
  H4 H 0.18702 0.75058 0.88400 1.00000
  H5 H 0.75954 0.80996 0.54686 1.00000
  H6 H 0.82301 0.85423 0.07356 1.00000
  H7 H 0.32677 0.25296 0.08305 1.00000
  H8 H 0.73973 0.18703 0.88280 1.00000
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