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HfThO3

Alexandria ALEX

Alex-ID: agm002228528 · Space group: Imma (#74)

Basic Information

Formula
HfThO3
Alex-ID
agm002228528
Elements
3
Sites
10
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
141.30
ų
Cell a
5.7561
Å
Cell b
5.7573
Å
Cell c
5.7573
Å
α angle
96.92
°
β angle
118.97
°
γ angle
113.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfThO3
Hf
2.00 · 20.0%
O
6.00 · 60.0%
Th
2.00 · 20.0%

Energy & Stability

Energy above hull
0.5271
eV/atom
Formation energy
-3.3077
eV/atom
Corrected total energy
-97.5776
eV
Raw total energy
-93.3638
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0654
eV
DOS at Fermi level
3.4539
Total magnetisation
0.0008
μB

Additional Information

Prototype ID

ABC3_58_spg167

Decomposition

Hf3O ThO2 HfO2

Computed at

2018-11-24 07:51:51

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: agm002228528).

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 agm002228528
data_agm002228528
_cell_length_a     5.75610
_cell_length_b     5.75727
_cell_length_c     5.75727
_cell_angle_alpha  96.92304
_cell_angle_beta   118.97347
_cell_angle_gamma  113.28078
_cell_volume       141.29683
_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 0.00000 0.50000 0.50000 1.00000
  O1 O 1.00000 0.19162 0.69162 1.00000
  O2 O 0.50000 0.30819 0.30819 1.00000
  O3 O 0.00000 0.80838 0.30838 1.00000
  O4 O 0.50000 0.69181 0.69181 1.00000
  O5 O 0.84447 0.25070 0.09377 1.00000
  O6 O 0.15553 0.74930 0.90623 1.00000
  Th1 Th 0.45698 0.25018 0.70680 1.00000
  Th2 Th 0.54302 0.74982 0.29320 1.00000
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