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HfThO4

Alexandria ALEX

Alex-ID: agm002173296 · Space group: I4_1/a (#88)

Basic Information

Formula
HfThO4
Alex-ID
agm002173296
Elements
3
Sites
12
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
163.86
ų
Cell a
5.4071
Å
Cell b
5.4054
Å
Cell c
6.7861
Å
α angle
113.49
°
β angle
113.49
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HfThO4
Hf
2.00 · 16.7%
O
8.00 · 66.7%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0720
eV/atom
Formation energy
-4.1266
eV/atom
Corrected total energy
-123.9367
eV
Raw total energy
-118.3184
eV

Electronic Structure

Indirect band gap
4.7464
eV
Direct band gap
4.8678
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_7_spg141

Decomposition

ThO2 HfO2

Computed at

2018-06-15 08:28:37

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: agm002173296).

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 agm002173296
data_agm002173296
_cell_length_a     5.40713
_cell_length_b     5.40543
_cell_length_c     6.78613
_cell_angle_alpha  113.48970
_cell_angle_beta   113.48848
_cell_angle_gamma  89.96302
_cell_volume       163.85683
_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 0.37516 0.12518 0.25032 1.00000
  Hf2 Hf 0.62484 0.87482 0.74968 1.00000
  O1 O 0.91581 0.72306 0.94105 1.00000
  O2 O 0.71803 0.41624 0.44116 1.00000
  O3 O 0.22315 0.02490 0.44114 1.00000
  O4 O 0.47477 0.78200 0.05897 1.00000
  O5 O 0.52523 0.21800 0.94103 1.00000
  O6 O 0.77685 0.97510 0.55886 1.00000
  O7 O 0.28197 0.58376 0.55884 1.00000
  O8 O 0.08419 0.27694 0.05895 1.00000
  Th1 Th 0.12505 0.37504 0.75008 1.00000
  Th2 Th 0.87495 0.62496 0.24992 1.00000
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