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Hf2Cd(AsO5)2

Alexandria ALEX

Alex-ID: agm019586265 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Hf2Cd(AsO5)2
Alex-ID
agm019586265
Elements
4
Sites
30
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
440.48
ų
Cell a
7.7533
Å
Cell b
8.1644
Å
Cell c
7.8785
Å
α angle
90.00
°
β angle
117.97
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf2Cd(AsO5)2
Hf
4.00 · 13.3%
Cd
2.00 · 6.7%
As
4.00 · 13.3%
O
20.00 · 66.7%

Energy & Stability

Energy above hull
0.0300
eV/atom
Formation energy
-2.6051
eV/atom
Corrected total energy
-237.5749
eV
Raw total energy
-223.5291
eV

Electronic Structure

Indirect band gap
3.1204
eV
Direct band gap
3.2396
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

AB2C2D10_8_spg14

Decomposition

Cd(AsO3)2 HfO2

Computed at

2025-01-26 16:53:27

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: agm019586265).

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 agm019586265
data_agm019586265
_cell_length_a     7.75330
_cell_length_b     8.16441
_cell_length_c     7.87851
_cell_angle_alpha  90.00000
_cell_angle_beta   117.96568
_cell_angle_gamma  90.00000
_cell_volume       440.48261
_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 0.78332 0.72477 0.76984 1.00000
  Hf2 Hf 0.21668 0.27523 0.23016 1.00000
  Hf3 Hf 0.28332 0.77523 0.76984 1.00000
  Hf4 Hf 0.71668 0.22477 0.23016 1.00000
  Cd1 Cd 0.50000 0.00000 0.50000 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  As1 As 0.50091 0.61997 0.25225 1.00000
  As2 As 0.00091 0.88003 0.25225 1.00000
  As3 As 0.49909 0.38003 0.74775 1.00000
  As4 As 0.99909 0.11997 0.74775 1.00000
  O1 O 0.07834 0.24838 0.94017 1.00000
  O2 O 0.11052 0.75894 0.45210 1.00000
  O3 O 0.61052 0.74106 0.45210 1.00000
  O4 O 0.30699 0.51210 0.24228 1.00000
  O5 O 0.57834 0.25162 0.94017 1.00000
  O6 O 0.67600 0.48705 0.25750 1.00000
  O7 O 0.38948 0.25894 0.54790 1.00000
  O8 O 0.32400 0.51295 0.74250 1.00000
  O9 O 0.01633 0.67835 0.73220 1.00000
  O10 O 0.51633 0.82165 0.73220 1.00000
  O11 O 0.82400 0.98705 0.74250 1.00000
  O12 O 0.80699 0.98790 0.24228 1.00000
  O13 O 0.98367 0.32165 0.26780 1.00000
  O14 O 0.69301 0.48790 0.75772 1.00000
  O15 O 0.92166 0.75162 0.05983 1.00000
  O16 O 0.48367 0.17835 0.26780 1.00000
  O17 O 0.17600 0.01295 0.25750 1.00000
  O18 O 0.42166 0.74838 0.05983 1.00000
  O19 O 0.88948 0.24106 0.54790 1.00000
  O20 O 0.19301 0.01210 0.75772 1.00000
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