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CaCd3H8

Alexandria ALEX

Alex-ID: agm007455282 · Space group: C2/m (#12)

Basic Information

Formula
CaCd3H8
Alex-ID
agm007455282
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
147.39
ų
Cell a
5.9942
Å
Cell b
5.9942
Å
Cell c
5.3980
Å
α angle
74.08
°
β angle
74.08
°
γ angle
52.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaCd3H8
Ca
1.00 · 8.3%
Cd
3.00 · 25.0%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.2249
eV/atom
Formation energy
0.0192
eV/atom
Corrected total energy
-30.4598
eV
Raw total energy
-30.4598
eV

Electronic Structure

Indirect band gap
0.5093
eV
Direct band gap
1.5606
eV
DOS at Fermi level
-0.0139
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_201_spg121

Decomposition

CaH10 Cd CaH2

Computed at

2024-02-08 12:40:57

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: agm007455282).

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 agm007455282
data_agm007455282
_cell_length_a     5.99418
_cell_length_b     5.99418
_cell_length_c     5.39799
_cell_angle_alpha  74.07902
_cell_angle_beta   74.07902
_cell_angle_gamma  52.97547
_cell_volume       147.39411
_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 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.72078 0.72078 0.82448 1.00000
  Cd2 Cd 0.27922 0.27922 0.17552 1.00000
  Cd3 Cd 0.00000 0.00000 0.00000 1.00000
  H1 H 0.09905 0.09905 0.29810 1.00000
  H2 H 0.31860 0.31860 0.82179 1.00000
  H3 H 0.90095 0.90095 0.70190 1.00000
  H4 H 0.68140 0.68140 0.17821 1.00000
  H5 H 0.85266 0.36046 0.74546 1.00000
  H6 H 0.14734 0.63954 0.25454 1.00000
  H7 H 0.36046 0.85266 0.74546 1.00000
  H8 H 0.63954 0.14734 0.25454 1.00000
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