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CaCdCuH6

Alexandria ALEX

Alex-ID: agm007659672 · Space group: P1 (#1)

Basic Information

Formula
CaCdCuH6
Alex-ID
agm007659672
Elements
4
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
101.19
ų
Cell a
4.3978
Å
Cell b
4.6237
Å
Cell c
5.5826
Å
α angle
92.75
°
β angle
94.86
°
γ angle
116.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCdCuH6
Ca
1.00 · 11.1%
Cd
1.00 · 11.1%
Cu
1.00 · 11.1%
H
6.00 · 66.7%

Energy & Stability

Energy above hull
0.2053
eV/atom
Formation energy
-0.0505
eV/atom
Corrected total energy
-26.9782
eV
Raw total energy
-26.9782
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2351
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD6_124_spg1

Decomposition

CaH10 CaH2 Cu Cd

Computed at

2024-02-09 08:44:32

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: agm007659672).

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 agm007659672
data_agm007659672
_cell_length_a     4.39782
_cell_length_b     4.62366
_cell_length_c     5.58260
_cell_angle_alpha  92.75073
_cell_angle_beta   94.85900
_cell_angle_gamma  116.01534
_cell_volume       101.18756
_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
  Ca1 Ca 0.96885 0.97652 0.09382 1.00000
  Cd1 Cd 0.35241 0.73385 0.62538 1.00000
  Cu1 Cu 0.71343 0.39614 0.38879 1.00000
  H1 H 0.42603 0.95329 0.92320 1.00000
  H2 H 0.48337 0.49890 0.20223 1.00000
  H3 H 0.97037 0.47229 0.17619 1.00000
  H4 H 0.38628 0.04121 0.39421 1.00000
  H5 H 0.97033 0.29528 0.55797 1.00000
  H6 H 0.72873 0.63230 0.63828 1.00000
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