Navigation

HEAS Data Platform · Materials Science Database

CdH12O7

Alexandria ALEX

Alex-ID: agm005809966 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
CdH12O7
Alex-ID
agm005809966
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
142.89
ų
Cell a
5.8868
Å
Cell b
5.8868
Å
Cell c
5.8868
Å
α angle
59.59
°
β angle
59.59
°
γ angle
59.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdH12O7
Cd
1.00 · 5.0%
H
12.00 · 60.0%
O
7.00 · 35.0%

Energy & Stability

Energy above hull
0.7922
eV/atom
Formation energy
-0.5905
eV/atom
Corrected total energy
-86.3181
eV
Raw total energy
-81.4020
eV

Electronic Structure

Indirect band gap
2.0879
eV
Direct band gap
2.0879
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0629
μB

Additional Information

Prototype ID

AB7C12_64_spg148

Decomposition

Cd(HO)2 H2O

Computed at

2023-07-09 20:38:01.338986

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: agm005809966).

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 agm005809966
data_agm005809966
_cell_length_a     5.88683
_cell_length_b     5.88683
_cell_length_c     5.88683
_cell_angle_alpha  59.58525
_cell_angle_beta   59.58525
_cell_angle_gamma  59.58524
_cell_volume       142.89429
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.73913 0.20752 0.47337 1.00000
  H2 H 0.52663 0.26087 0.79248 1.00000
  H3 H 0.94994 0.55192 0.53837 1.00000
  H4 H 0.46163 0.05006 0.44808 1.00000
  H5 H 0.79248 0.52663 0.26087 1.00000
  H6 H 0.44808 0.46163 0.05006 1.00000
  H7 H 0.55192 0.53837 0.94994 1.00000
  H8 H 0.20752 0.47337 0.73913 1.00000
  H9 H 0.53837 0.94994 0.55192 1.00000
  H10 H 0.05006 0.44808 0.46163 1.00000
  H11 H 0.47337 0.73913 0.20752 1.00000
  H12 H 0.26087 0.79248 0.52663 1.00000
  O1 O 0.46319 0.89167 0.01066 1.00000
  O2 O 0.98934 0.53681 0.10833 1.00000
  O3 O 0.10833 0.98934 0.53681 1.00000
  O4 O 0.50000 0.50000 0.50000 1.00000
  O5 O 0.89167 0.01066 0.46319 1.00000
  O6 O 0.01066 0.46319 0.89167 1.00000
  O7 O 0.53681 0.10833 0.98934 1.00000
Get direct link