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Y(TeO3)2

Alexandria ALEX

Alex-ID: agm005653165 · Space group: C2/c (#15)

Basic Information

Formula
Y(TeO3)2
Alex-ID
agm005653165
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
324.48
ų
Cell a
7.7676
Å
Cell b
7.0454
Å
Cell c
7.0454
Å
α angle
71.75
°
β angle
67.95
°
γ angle
67.95
°

Composition

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

Energy & Stability

Energy above hull
0.1602
eV/atom
Formation energy
-2.0938
eV/atom
Corrected total energy
-122.6803
eV
Raw total energy
-114.2528
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.7046
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3037_spg15

Decomposition

Y2TeO6 TeO2

Computed at

2023-07-09 04:54:14.638220

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: agm005653165).

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 agm005653165
data_agm005653165
_cell_length_a     7.76756
_cell_length_b     7.04537
_cell_length_c     7.04537
_cell_angle_alpha  71.74700
_cell_angle_beta   67.94568
_cell_angle_gamma  67.94568
_cell_volume       324.47534
_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
  Y1 Y 0.25000 0.07574 0.92426 1.00000
  Y2 Y 0.75000 0.92426 0.07574 1.00000
  Te1 Te 0.23461 0.66710 0.72183 1.00000
  Te2 Te 0.26539 0.27817 0.33290 1.00000
  Te3 Te 0.76539 0.33290 0.27817 1.00000
  Te4 Te 0.73461 0.72183 0.66710 1.00000
  O1 O 0.51110 0.61907 0.72344 1.00000
  O2 O 0.98890 0.27656 0.38093 1.00000
  O3 O 0.48890 0.38093 0.27656 1.00000
  O4 O 0.01110 0.72344 0.61907 1.00000
  O5 O 0.72996 0.88500 0.40080 1.00000
  O6 O 0.77004 0.59920 0.11500 1.00000
  O7 O 0.27004 0.11500 0.59920 1.00000
  O8 O 0.22996 0.40080 0.88500 1.00000
  O9 O 0.10163 0.82088 0.94124 1.00000
  O10 O 0.39837 0.05876 0.17912 1.00000
  O11 O 0.89837 0.17912 0.05876 1.00000
  O12 O 0.60163 0.94124 0.82088 1.00000
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