Navigation

HEAS Data Platform · Materials Science Database

DyHfO3

Alexandria ALEX

Alex-ID: agm002302764 · Space group: I4/mcm (#140)

Basic Information

Formula
DyHfO3
Alex-ID
agm002302764
Elements
3
Sites
10
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
130.47
ų
Cell a
5.5870
Å
Cell b
5.5870
Å
Cell c
5.7513
Å
α angle
119.06
°
β angle
119.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyHfO3
Hf
2.00 · 20.0%
O
6.00 · 60.0%
Dy
2.00 · 20.0%

Energy & Stability

Energy above hull
0.3714
eV/atom
Formation energy
-3.4804
eV/atom
Corrected total energy
-93.6674
eV
Raw total energy
-89.4536
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6_spg140

Decomposition

Dy4Hf3O12 Hf6O Dy2O3

Computed at

2019-01-09 01:42:18

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: agm002302764).

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 agm002302764
data_agm002302764
_cell_length_a     5.58701
_cell_length_b     5.58701
_cell_length_c     5.75132
_cell_angle_alpha  119.05931
_cell_angle_beta   119.05931
_cell_angle_gamma  90.00000
_cell_volume       130.46971
_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 0.00000 1.00000
  Hf2 Hf 0.50000 0.50000 0.00000 1.00000
  O1 O 0.66440 0.16440 0.00000 1.00000
  O2 O 0.83560 0.66440 0.00000 1.00000
  O3 O 0.16440 0.33560 0.00000 1.00000
  O4 O 0.33560 0.83560 0.00000 1.00000
  O5 O 0.25000 0.25000 0.50000 1.00000
  O6 O 0.75000 0.75000 0.50000 1.00000
  Dy1 Dy 0.25000 0.75000 0.50000 1.00000
  Dy2 Dy 0.75000 0.25000 0.50000 1.00000
Get direct link