Hf(TeO3)3

Alexandria ALEX

Alex-ID: agm005997069 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Hf(TeO3)3

Alex-ID

agm005997069

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

456.52

Å³

Cell a

6.5031

Cell b

9.5074

Cell c

8.6394

α angle

72.87

β angle

67.89

γ angle

70.00

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Hf(TeO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.1323

eV/atom

Formation energy

-1.9151

eV/atom

Corrected total energy

-177.7964

Raw total energy

-165.1551

Electronic Structure

Indirect band gap

1.3367

Direct band gap

1.4077

DOS at Fermi level

-0.0011

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9_403_spg9

Decomposition

HfTeO5 Te2O5 HfTe3O8

Computed at

2023-08-10 08:43:31.431820

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: agm005997069).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005997069
data_agm005997069
_cell_length_a     6.50311
_cell_length_b     9.50737
_cell_length_c     8.63938
_cell_angle_alpha  72.86930
_cell_angle_beta   67.89133
_cell_angle_gamma  70.00101
_cell_volume       456.51966
_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 0.04961 0.50755 0.97846 1.00000
  Hf2 Hf 0.46438 0.00755 0.47846 1.00000
  Te1 Te 0.68729 0.62053 0.67661 1.00000
  Te2 Te 0.01557 0.12053 0.17661 1.00000
  Te3 Te 0.03748 0.89777 0.91037 1.00000
  Te4 Te 0.15438 0.39777 0.41037 1.00000
  Te5 Te 0.58208 0.21312 0.74321 1.00000
  Te6 Te 0.46160 0.71312 0.24321 1.00000
  O1 O 0.23691 0.18747 0.37614 1.00000
  O2 O 0.19949 0.68747 0.87614 1.00000
  O3 O 0.33927 0.35043 0.86328 1.00000
  O4 O 0.44702 0.85043 0.36328 1.00000
  O5 O 0.17352 0.97085 0.68112 1.00000
  O6 O 0.17452 0.47085 0.18112 1.00000
  O7 O 0.74927 0.67590 0.08210 1.00000
  O8 O 0.49273 0.17590 0.58210 1.00000
  O9 O 0.73988 0.05726 0.27522 1.00000
  O10 O 0.92765 0.55726 0.77522 1.00000
  O11 O 0.65943 0.83334 0.61668 1.00000
  O12 O 0.89055 0.33334 0.11668 1.00000
  O13 O 0.40735 0.53505 0.39025 1.00000
  O14 O 0.66734 0.03505 0.89025 1.00000
  O15 O 0.80053 0.32003 0.63624 1.00000
  O16 O 0.24320 0.82003 0.13624 1.00000
  O17 O 0.09331 0.08821 0.94817 1.00000
  O18 O 0.87031 0.58821 0.44817 1.00000

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