Navigation

HEAS Data Platform · Materials Science Database

Hf3Cd2O

Alexandria ALEX

Alex-ID: agm071387802 · Space group: P4_132 (#213)

Alexandria Database API

Basic Information

Formula
Hf3Cd2O
Alex-ID
agm071387802
Elements
3
Sites
24
Space group
P4_132 (#213)
Crystal system
cubic
Volume
424.14
ų
Cell a
7.5134
Å
Cell b
7.5134
Å
Cell c
7.5134
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf3Cd2O
Hf
12.00 · 50.0%
Cd
8.00 · 33.3%
O
4.00 · 16.7%

Energy & Stability

Energy above hull
0.1378
eV/atom
Formation energy
-0.9212
eV/atom
Corrected total energy
-168.7719
eV
Raw total energy
-165.9627
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.9474
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C3_6011_spg212

Decomposition

Hf3O HfCd HfO2

Computed at

2025-04-14 05:04:57

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: agm071387802).

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 agm071387802
data_agm071387802
_cell_length_a     7.51341
_cell_length_b     7.51341
_cell_length_c     7.51341
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       424.14231
_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
  Hf1 Hf 0.62500 0.29014 0.54014 1.00000
  Hf2 Hf 0.70986 0.04014 0.87500 1.00000
  Hf3 Hf 0.54014 0.62500 0.29014 1.00000
  Hf4 Hf 0.95986 0.37500 0.79014 1.00000
  Hf5 Hf 0.29014 0.54014 0.62500 1.00000
  Hf6 Hf 0.45986 0.12500 0.20986 1.00000
  Hf7 Hf 0.04014 0.87500 0.70986 1.00000
  Hf8 Hf 0.79014 0.95986 0.37500 1.00000
  Hf9 Hf 0.20986 0.45986 0.12500 1.00000
  Hf10 Hf 0.87500 0.70986 0.04014 1.00000
  Hf11 Hf 0.37500 0.79014 0.95986 1.00000
  Hf12 Hf 0.12500 0.20986 0.45986 1.00000
  Cd1 Cd 0.56794 0.43206 0.93206 1.00000
  Cd2 Cd 0.68206 0.68206 0.68206 1.00000
  Cd3 Cd 0.93206 0.56794 0.43206 1.00000
  Cd4 Cd 0.43206 0.93206 0.56794 1.00000
  Cd5 Cd 0.18206 0.81794 0.31794 1.00000
  Cd6 Cd 0.81794 0.31794 0.18206 1.00000
  Cd7 Cd 0.31794 0.18206 0.81794 1.00000
  Cd8 Cd 0.06794 0.06794 0.06794 1.00000
  O1 O 0.87500 0.12500 0.62500 1.00000
  O2 O 0.12500 0.62500 0.87500 1.00000
  O3 O 0.62500 0.87500 0.12500 1.00000
  O4 O 0.37500 0.37500 0.37500 1.00000
Get direct link