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La(TeO3)2

Alexandria ALEX

Alex-ID: agm005653338 · Space group: C2/c (#15)

Basic Information

Formula
La(TeO3)2
Alex-ID
agm005653338
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
359.27
ų
Cell a
7.9595
Å
Cell b
7.2891
Å
Cell c
7.2891
Å
α angle
76.15
°
β angle
112.40
°
γ angle
112.40
°

Composition

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

Energy & Stability

Energy above hull
0.1269
eV/atom
Formation energy
-2.1270
eV/atom
Corrected total energy
-120.2052
eV
Raw total energy
-111.7777
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.5261
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1016_spg15

Decomposition

La2TeO6 TeO2

Computed at

2023-07-09 05:18:50.737506

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: agm005653338).

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 agm005653338
data_agm005653338
_cell_length_a     7.95948
_cell_length_b     7.28905
_cell_length_c     7.28905
_cell_angle_alpha  76.15448
_cell_angle_beta   112.40187
_cell_angle_gamma  112.40189
_cell_volume       359.27405
_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
  La1 La 0.25000 0.91773 0.08227 1.00000
  La2 La 0.75000 0.08227 0.91773 1.00000
  Te1 Te 0.24295 0.35125 0.28928 1.00000
  Te2 Te 0.25705 0.71072 0.64875 1.00000
  Te3 Te 0.75705 0.64875 0.71072 1.00000
  Te4 Te 0.74295 0.28928 0.35125 1.00000
  O1 O 0.51522 0.36593 0.32449 1.00000
  O2 O 0.98478 0.67551 0.63407 1.00000
  O3 O 0.48478 0.63407 0.67551 1.00000
  O4 O 0.01522 0.32449 0.36593 1.00000
  O5 O 0.75412 0.13081 0.59586 1.00000
  O6 O 0.74588 0.40414 0.86918 1.00000
  O7 O 0.24588 0.86919 0.40414 1.00000
  O8 O 0.25412 0.59586 0.13082 1.00000
  O9 O 0.10850 0.18036 0.08231 1.00000
  O10 O 0.39150 0.91769 0.81964 1.00000
  O11 O 0.89150 0.81964 0.91769 1.00000
  O12 O 0.60850 0.08231 0.18036 1.00000
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