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HfCdAsO5

Alexandria ALEX

Alex-ID: agm005064239 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
HfCdAsO5
Alex-ID
agm005064239
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
234.91
ų
Cell a
5.8153
Å
Cell b
5.8153
Å
Cell c
8.0030
Å
α angle
108.76
°
β angle
108.76
°
γ angle
96.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfCdAsO5
Hf
2.00 · 12.5%
Cd
2.00 · 12.5%
As
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1762
eV/atom
Formation energy
-2.3527
eV/atom
Corrected total energy
-118.2783
eV
Raw total energy
-111.2554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
4.8014
Total magnetisation
0.8057
μB

Additional Information

Prototype ID

ABCD5_35_spg9

Decomposition

Cd4As2O9 As2O3 HfO2

Computed at

2022-07-12 22:47:34.227436

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: agm005064239).

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 agm005064239
data_agm005064239
_cell_length_a     5.81528
_cell_length_b     5.81528
_cell_length_c     8.00302
_cell_angle_alpha  108.76165
_cell_angle_beta   108.76165
_cell_angle_gamma  96.95799
_cell_volume       234.90863
_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 0.00000 0.00000 0.50000 1.00000
  Hf2 Hf 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.30858 0.69142 0.25000 1.00000
  Cd2 Cd 0.69142 0.30858 0.75000 1.00000
  As1 As 0.67324 0.32676 0.25000 1.00000
  As2 As 0.32676 0.67324 0.75000 1.00000
  O1 O 0.04510 0.95490 0.25000 1.00000
  O2 O 0.95490 0.04510 0.75000 1.00000
  O3 O 0.80457 0.28468 0.05489 1.00000
  O4 O 0.19543 0.71532 0.94511 1.00000
  O5 O 0.71532 0.19543 0.44511 1.00000
  O6 O 0.28468 0.80457 0.55489 1.00000
  O7 O 0.72091 0.65623 0.36351 1.00000
  O8 O 0.27909 0.34377 0.63649 1.00000
  O9 O 0.34377 0.27909 0.13649 1.00000
  O10 O 0.65623 0.72091 0.86351 1.00000
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