Zr(TeO3)3

Alexandria ALEX

Alex-ID: agm005997147 · Space group: Cc (#9)

Alexandria Database API

Basic Information

Formula

Zr(TeO3)3

Alex-ID

agm005997147

Elements

Sites

Space group

Cc (#9)

Crystal system

monoclinic

Volume

464.09

Å³

Cell a

6.4959

Cell b

9.5709

Cell c

8.7098

α angle

73.05

β angle

68.10

γ angle

70.16

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Zr(TeO3)3

2.00 · 7.7%

6.00 · 23.1%

18.00 · 69.2%

Energy & Stability

Energy above hull

0.1339

eV/atom

Formation energy

-1.8667

eV/atom

Corrected total energy

-173.7293

Raw total energy

-161.0880

Electronic Structure

Indirect band gap

1.3707

Direct band gap

1.4348

DOS at Fermi level

-0.0009

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB3C9_403_spg9

Decomposition

ZrTeO5 TeO2

Computed at

2023-08-10 09:55:40.098420

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: agm005997147).

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 agm005997147
data_agm005997147
_cell_length_a     6.49587
_cell_length_b     9.57092
_cell_length_c     8.70977
_cell_angle_alpha  73.04505
_cell_angle_beta   68.10499
_cell_angle_gamma  70.16246
_cell_volume       464.09473
_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
  Zr1 Zr 0.05046 0.50779 0.97793 1.00000
  Zr2 Zr 0.46381 0.00779 0.47793 1.00000
  Te1 Te 0.68609 0.61946 0.67445 1.00000
  Te2 Te 0.01999 0.11946 0.17445 1.00000
  Te3 Te 0.03562 0.89863 0.91121 1.00000
  Te4 Te 0.15454 0.39863 0.41121 1.00000
  Te5 Te 0.58699 0.21384 0.74205 1.00000
  Te6 Te 0.45712 0.71384 0.24205 1.00000
  O1 O 0.23164 0.18916 0.37840 1.00000
  O2 O 0.20080 0.68916 0.87840 1.00000
  O3 O 0.34414 0.34946 0.86150 1.00000
  O4 O 0.44490 0.84946 0.36150 1.00000
  O5 O 0.17011 0.97053 0.68381 1.00000
  O6 O 0.17555 0.47053 0.18381 1.00000
  O7 O 0.74296 0.67778 0.08138 1.00000
  O8 O 0.49788 0.17778 0.58139 1.00000
  O9 O 0.74401 0.05706 0.27470 1.00000
  O10 O 0.92423 0.55706 0.77470 1.00000
  O11 O 0.66039 0.83024 0.61639 1.00000
  O12 O 0.89298 0.33024 0.11639 1.00000
  O13 O 0.40650 0.53677 0.38845 1.00000
  O14 O 0.66828 0.03677 0.88845 1.00000
  O15 O 0.80543 0.32032 0.63897 1.00000
  O16 O 0.23529 0.82032 0.13897 1.00000
  O17 O 0.09340 0.08648 0.94859 1.00000
  O18 O 0.87152 0.58648 0.44859 1.00000

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