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Hf(TeO3)2

Alexandria ALEX

Alex-ID: agm005686604 · Space group: C2/c (#15)

Basic Information

Formula
Hf(TeO3)2
Alex-ID
agm005686604
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
309.13
ų
Cell a
5.5146
Å
Cell b
7.5277
Å
Cell c
7.5277
Å
α angle
81.79
°
β angle
91.36
°
γ angle
91.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(TeO3)2
Hf
2.00 · 11.1%
Te
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1445
eV/atom
Formation energy
-2.2108
eV/atom
Corrected total energy
-131.7658
eV
Raw total energy
-123.3383
eV

Electronic Structure

Indirect band gap
2.7695
eV
Direct band gap
2.9066
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_883_spg15

Decomposition

HfTe3O8 HfO2

Computed at

2023-07-09 03:15:03.742852

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: agm005686604).

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 agm005686604
data_agm005686604
_cell_length_a     5.51456
_cell_length_b     7.52771
_cell_length_c     7.52771
_cell_angle_alpha  81.78596
_cell_angle_beta   91.35647
_cell_angle_gamma  91.35648
_cell_volume       309.13286
_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 0.25000 0.09797 0.90203 1.00000
  Hf2 Hf 0.75000 0.90203 0.09797 1.00000
  Te1 Te 0.33632 0.63189 0.84047 1.00000
  Te2 Te 0.16368 0.15953 0.36811 1.00000
  Te3 Te 0.66368 0.36811 0.15953 1.00000
  Te4 Te 0.83632 0.84047 0.63189 1.00000
  O1 O 0.62093 0.62573 0.68577 1.00000
  O2 O 0.87907 0.31423 0.37427 1.00000
  O3 O 0.37907 0.37427 0.31423 1.00000
  O4 O 0.12093 0.68577 0.62573 1.00000
  O5 O 0.83408 0.86696 0.37059 1.00000
  O6 O 0.66592 0.62941 0.13304 1.00000
  O7 O 0.16592 0.13304 0.62941 1.00000
  O8 O 0.33408 0.37059 0.86696 1.00000
  O9 O 0.01567 0.86673 0.91550 1.00000
  O10 O 0.48433 0.08450 0.13327 1.00000
  O11 O 0.98433 0.13327 0.08450 1.00000
  O12 O 0.51567 0.91550 0.86673 1.00000
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