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HEAS Data Platform · Materials Science Database

CaZrCd30O32

Alexandria ALEX

Alex-ID: agm022306971 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
CaZrCd30O32
Alex-ID
agm022306971
Elements
4
Sites
64
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
883.13
ų
Cell a
9.6205
Å
Cell b
9.6205
Å
Cell c
9.5418
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CaZrCd30O32
Ca
1.00 · 1.6%
Zr
1.00 · 1.6%
Cd
30.00 · 46.9%
O
32.00 · 50.0%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.5165
eV/atom
Corrected total energy
-293.9763
eV
Raw total energy
-271.5030
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1290
eV
DOS at Fermi level
4.0579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC30D32_0_spg123

Decomposition

CaZrO3 Cd CdO

Computed at

2025-02-28 03:52:32

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: agm022306971).

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 agm022306971
data_agm022306971
_cell_length_a     9.62052
_cell_length_b     9.62052
_cell_length_c     9.54176
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       883.13146
_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 0.00000 1.00000
  Zr1 Zr 0.50000 0.50000 0.50000 1.00000
  Cd1 Cd 0.00000 0.50000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Cd4 Cd 0.50000 0.00000 0.50000 1.00000
  Cd5 Cd 0.00000 0.00000 0.00000 1.00000
  Cd6 Cd 0.00000 0.00000 0.50000 1.00000
  Cd7 Cd 0.24579 0.50000 0.75220 1.00000
  Cd8 Cd 0.24579 0.50000 0.24780 1.00000
  Cd9 Cd 0.75421 0.50000 0.75220 1.00000
  Cd10 Cd 0.75421 0.50000 0.24780 1.00000
  Cd11 Cd 0.24912 0.00000 0.75062 1.00000
  Cd12 Cd 0.24912 0.00000 0.24938 1.00000
  Cd13 Cd 0.75088 0.00000 0.75062 1.00000
  Cd14 Cd 0.75088 0.00000 0.24938 1.00000
  Cd15 Cd 0.50000 0.24579 0.75220 1.00000
  Cd16 Cd 0.50000 0.24579 0.24780 1.00000
  Cd17 Cd 0.00000 0.24912 0.75062 1.00000
  Cd18 Cd 0.00000 0.24912 0.24938 1.00000
  Cd19 Cd 0.50000 0.75421 0.75220 1.00000
  Cd20 Cd 0.50000 0.75421 0.24780 1.00000
  Cd21 Cd 0.00000 0.75088 0.75062 1.00000
  Cd22 Cd 0.00000 0.75088 0.24938 1.00000
  Cd23 Cd 0.24873 0.24873 0.00000 1.00000
  Cd24 Cd 0.24692 0.24692 0.50000 1.00000
  Cd25 Cd 0.75127 0.24873 0.00000 1.00000
  Cd26 Cd 0.75308 0.24692 0.50000 1.00000
  Cd27 Cd 0.24873 0.75127 0.00000 1.00000
  Cd28 Cd 0.24692 0.75308 0.50000 1.00000
  Cd29 Cd 0.75127 0.75127 0.00000 1.00000
  Cd30 Cd 0.75308 0.75308 0.50000 1.00000
  O1 O 0.50000 0.25243 0.00000 1.00000
  O2 O 0.50000 0.27553 0.50000 1.00000
  O3 O 0.00000 0.25144 0.00000 1.00000
  O4 O 0.00000 0.25504 0.50000 1.00000
  O5 O 0.50000 0.74757 0.00000 1.00000
  O6 O 0.50000 0.72447 0.50000 1.00000
  O7 O 0.00000 0.74856 0.00000 1.00000
  O8 O 0.00000 0.74496 0.50000 1.00000
  O9 O 0.25219 0.25219 0.74815 1.00000
  O10 O 0.25219 0.25219 0.25185 1.00000
  O11 O 0.74781 0.25219 0.74815 1.00000
  O12 O 0.74781 0.25219 0.25185 1.00000
  O13 O 0.25219 0.74781 0.74815 1.00000
  O14 O 0.25219 0.74781 0.25185 1.00000
  O15 O 0.74781 0.74781 0.74815 1.00000
  O16 O 0.74781 0.74781 0.25185 1.00000
  O17 O 0.50000 0.50000 0.73027 1.00000
  O18 O 0.50000 0.50000 0.26973 1.00000
  O19 O 0.00000 0.50000 0.74434 1.00000
  O20 O 0.00000 0.50000 0.25566 1.00000
  O21 O 0.50000 0.00000 0.74434 1.00000
  O22 O 0.50000 0.00000 0.25566 1.00000
  O23 O 0.00000 0.00000 0.74759 1.00000
  O24 O 0.00000 0.00000 0.25241 1.00000
  O25 O 0.25243 0.50000 0.00000 1.00000
  O26 O 0.27553 0.50000 0.50000 1.00000
  O27 O 0.74757 0.50000 0.00000 1.00000
  O28 O 0.72447 0.50000 0.50000 1.00000
  O29 O 0.25144 0.00000 0.00000 1.00000
  O30 O 0.25504 0.00000 0.50000 1.00000
  O31 O 0.74856 0.00000 0.00000 1.00000
  O32 O 0.74496 0.00000 0.50000 1.00000
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