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Er(TeO3)2

Alexandria ALEX

Alex-ID: agm005653483 · Space group: C2/c (#15)

Basic Information

Formula
Er(TeO3)2
Alex-ID
agm005653483
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
316.83
ų
Cell a
7.7238
Å
Cell b
6.9894
Å
Cell c
6.9894
Å
α angle
71.22
°
β angle
67.94
°
γ angle
67.94
°

Composition

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

Energy & Stability

Energy above hull
0.1669
eV/atom
Formation energy
-2.1045
eV/atom
Corrected total energy
-119.0722
eV
Raw total energy
-110.6448
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.6175
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3037_spg15

Decomposition

Er2TeO6 TeO2

Computed at

2023-07-09 05:02:53.018514

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: agm005653483).

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 agm005653483
data_agm005653483
_cell_length_a     7.72377
_cell_length_b     6.98943
_cell_length_c     6.98943
_cell_angle_alpha  71.21771
_cell_angle_beta   67.94142
_cell_angle_gamma  67.94142
_cell_volume       316.83309
_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
  Er1 Er 0.25000 0.07526 0.92474 1.00000
  Er2 Er 0.75000 0.92474 0.07526 1.00000
  Te1 Te 0.23391 0.66903 0.72131 1.00000
  Te2 Te 0.26609 0.27869 0.33097 1.00000
  Te3 Te 0.76609 0.33097 0.27869 1.00000
  Te4 Te 0.73391 0.72131 0.66903 1.00000
  O1 O 0.51138 0.61352 0.72896 1.00000
  O2 O 0.98862 0.27104 0.38648 1.00000
  O3 O 0.48862 0.38648 0.27104 1.00000
  O4 O 0.01138 0.72896 0.61352 1.00000
  O5 O 0.72606 0.88571 0.39916 1.00000
  O6 O 0.77394 0.60084 0.11429 1.00000
  O7 O 0.27394 0.11429 0.60084 1.00000
  O8 O 0.22606 0.39916 0.88571 1.00000
  O9 O 0.09992 0.82174 0.94297 1.00000
  O10 O 0.40008 0.05703 0.17826 1.00000
  O11 O 0.90008 0.17826 0.05703 1.00000
  O12 O 0.59992 0.94297 0.82174 1.00000
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