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Hf(TeO2)6

Alexandria ALEX

Alex-ID: agm006110136 · Space group: R-3 (#148)

Basic Information

Formula
Hf(TeO2)6
Alex-ID
agm006110136
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
306.18
ų
Cell a
6.8816
Å
Cell b
6.8816
Å
Cell c
6.8816
Å
α angle
100.75
°
β angle
100.75
°
γ angle
100.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Hf(TeO2)6
Hf
1.00 · 5.3%
Te
6.00 · 31.6%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2489
eV/atom
Formation energy
-1.5804
eV/atom
Corrected total energy
-118.3303
eV
Raw total energy
-109.9028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_2_spg148

Decomposition

HfTe3O8 TeO2 Te

Computed at

2023-08-26 04:52:42.493665

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: agm006110136).

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 agm006110136
data_agm006110136
_cell_length_a     6.88156
_cell_length_b     6.88156
_cell_length_c     6.88156
_cell_angle_alpha  100.74671
_cell_angle_beta   100.74670
_cell_angle_gamma  100.74669
_cell_volume       306.17696
_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
  Te1 Te 0.12143 0.27085 0.55339 1.00000
  Te2 Te 0.72915 0.44661 0.87857 1.00000
  Te3 Te 0.44661 0.87857 0.72915 1.00000
  Te4 Te 0.87857 0.72915 0.44661 1.00000
  Te5 Te 0.27085 0.55339 0.12143 1.00000
  Te6 Te 0.55339 0.12143 0.27085 1.00000
  O1 O 0.43937 0.13277 0.66021 1.00000
  O2 O 0.13277 0.66021 0.43937 1.00000
  O3 O 0.66021 0.43937 0.13277 1.00000
  O4 O 0.56063 0.86723 0.33979 1.00000
  O5 O 0.86723 0.33979 0.56063 1.00000
  O6 O 0.33979 0.56063 0.86723 1.00000
  O7 O 0.98791 0.95488 0.68860 1.00000
  O8 O 0.31140 0.01209 0.04512 1.00000
  O9 O 0.04512 0.31140 0.01209 1.00000
  O10 O 0.01209 0.04512 0.31140 1.00000
  O11 O 0.68860 0.98791 0.95488 1.00000
  O12 O 0.95488 0.68860 0.98791 1.00000
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