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Ca2CdH6

Alexandria ALEX

Alex-ID: agm007296189 · Space group: P2_1/c (#14)

Basic Information

Formula
Ca2CdH6
Alex-ID
agm007296189
Elements
3
Sites
18
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
228.62
ų
Cell a
5.0713
Å
Cell b
6.2655
Å
Cell c
8.4808
Å
α angle
90.00
°
β angle
121.96
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CdH6
Ca
4.00 · 22.2%
Cd
2.00 · 11.1%
H
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1349
eV/atom
Formation energy
-0.3214
eV/atom
Corrected total energy
-54.5179
eV
Raw total energy
-54.5179
eV

Electronic Structure

Indirect band gap
2.2447
eV
Direct band gap
2.2824
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1737_spg14

Decomposition

CaH10 Cd CaH2

Computed at

2025-05-27 17:58:52

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: agm007296189).

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 agm007296189
data_agm007296189
_cell_length_a     5.07130
_cell_length_b     6.26545
_cell_length_c     8.48079
_cell_angle_alpha  90.00000
_cell_angle_beta   121.96196
_cell_angle_gamma  90.00000
_cell_volume       228.61692
_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 0.28313 0.39630 0.74118 1.00000
  Ca2 Ca 0.71687 0.89630 0.75882 1.00000
  Ca3 Ca 0.28313 0.10370 0.24118 1.00000
  Ca4 Ca 0.71687 0.60370 0.25882 1.00000
  Cd1 Cd 0.00000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  H1 H 0.86343 0.94860 0.24173 1.00000
  H2 H 0.21403 0.69676 0.56387 1.00000
  H3 H 0.61509 0.65226 0.94516 1.00000
  H4 H 0.38491 0.15226 0.55484 1.00000
  H5 H 0.78597 0.19676 0.93613 1.00000
  H6 H 0.13657 0.44860 0.25827 1.00000
  H7 H 0.13657 0.05140 0.75827 1.00000
  H8 H 0.78597 0.30324 0.43613 1.00000
  H9 H 0.38491 0.34774 0.05484 1.00000
  H10 H 0.61509 0.84774 0.44516 1.00000
  H11 H 0.21403 0.80324 0.06387 1.00000
  H12 H 0.86343 0.55140 0.74173 1.00000
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