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Cd(Cu2H)2

Alexandria ALEX

Alex-ID: agm096570165 · Space group: P2/m (#10)

Basic Information

Formula
Cd(Cu2H)2
Alex-ID
agm096570165
Elements
3
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
82.17
ų
Cell a
4.4648
Å
Cell b
2.6822
Å
Cell c
6.8686
Å
α angle
90.00
°
β angle
92.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(Cu2H)2
Cd
1.00 · 14.3%
Cu
4.00 · 57.1%
H
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1377
eV/atom
Formation energy
0.1175
eV/atom
Corrected total energy
-23.2202
eV
Raw total energy
-23.2202
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0499
eV
DOS at Fermi level
1.9406
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_32_spg6

Decomposition

Cd Cu CdH4

Computed at

2025-04-10 19:06:18

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: agm096570165).

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 agm096570165
data_agm096570165
_cell_length_a     4.46484
_cell_length_b     2.68222
_cell_length_c     6.86862
_cell_angle_alpha  90.00000
_cell_angle_beta   92.60095
_cell_angle_gamma  90.00000
_cell_volume       82.17170
_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 0.50000 0.35893 0.00000 1.00000
  Cu1 Cu 0.65404 0.85906 0.35131 1.00000
  Cu2 Cu 0.34596 0.85906 0.64869 1.00000
  Cu3 Cu 0.16162 0.35903 0.33756 1.00000
  Cu4 Cu 0.83838 0.35903 0.66244 1.00000
  H1 H 0.97858 0.85894 0.22971 1.00000
  H2 H 0.02142 0.85894 0.77029 1.00000
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