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Te6WO12

Alexandria ALEX

Alex-ID: agm006110111 · Space group: R-3 (#148)

Basic Information

Formula
Te6WO12
Alex-ID
agm006110111
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
329.67
ų
Cell a
8.1252
Å
Cell b
8.1513
Å
Cell c
8.1190
Å
α angle
113.87
°
β angle
113.61
°
γ angle
114.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te6WO12
Te
6.00 · 31.6%
W
1.00 · 5.3%
O
12.00 · 63.2%

Energy & Stability

Energy above hull
0.4879
eV/atom
Formation energy
-1.0351
eV/atom
Corrected total energy
-110.9677
eV
Raw total energy
-98.1892
eV

Electronic Structure

Indirect band gap
0.5161
eV
Direct band gap
0.6712
eV
DOS at Fermi level
-0.1806
Total magnetisation
6.0001
μB

Additional Information

Prototype ID

AB6C12_248_spg148

Decomposition

WO3 Te TeO2

Computed at

2023-09-04 06:09:00.892442

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: agm006110111).

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 agm006110111
data_agm006110111
_cell_length_a     8.12521
_cell_length_b     8.15129
_cell_length_c     8.11898
_cell_angle_alpha  113.86992
_cell_angle_beta   113.61171
_cell_angle_gamma  114.14718
_cell_volume       329.66795
_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
  Te1 Te 0.14494 0.21126 0.50402 1.00000
  Te2 Te 0.79088 0.49718 0.85532 1.00000
  Te3 Te 0.49619 0.85555 0.78920 1.00000
  Te4 Te 0.85506 0.78874 0.49598 1.00000
  Te5 Te 0.20912 0.50282 0.14468 1.00000
  Te6 Te 0.50381 0.14445 0.21080 1.00000
  W1 W 0.00000 0.00000 0.00000 1.00000
  O1 O 0.78180 0.39448 0.58826 1.00000
  O2 O 0.39502 0.58864 0.77968 1.00000
  O3 O 0.58772 0.77818 0.39600 1.00000
  O4 O 0.21820 0.60552 0.41174 1.00000
  O5 O 0.60498 0.41136 0.22032 1.00000
  O6 O 0.41228 0.22182 0.60400 1.00000
  O7 O 0.90488 0.81278 0.29163 1.00000
  O8 O 0.70763 0.09456 0.18663 1.00000
  O9 O 0.18847 0.70737 0.09460 1.00000
  O10 O 0.09512 0.18722 0.70837 1.00000
  O11 O 0.29237 0.90544 0.81337 1.00000
  O12 O 0.81153 0.29263 0.90540 1.00000
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