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HEAS Data Platform · Materials Science Database

Te(HO)6

Alexandria ALEX

Alex-ID: agm005291348 · Space group: I4/m (#87)

Basic Information

Formula
Te(HO)6
Alex-ID
agm005291348
Elements
3
Sites
13
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
151.79
ų
Cell a
6.4782
Å
Cell b
6.4782
Å
Cell c
6.4782
Å
α angle
130.93
°
β angle
130.93
°
γ angle
71.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Te(HO)6
Te
1.00 · 7.7%
H
6.00 · 46.2%
O
6.00 · 46.2%

Energy & Stability

Energy above hull
0.1697
eV/atom
Formation energy
-1.2091
eV/atom
Corrected total energy
-68.0478
eV
Raw total energy
-63.8340
eV

Electronic Structure

Indirect band gap
1.9888
eV
Direct band gap
2.0782
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C6_33_spg87

Decomposition

Te(HO)6

Computed at

2023-05-06 13:35:49.261002

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: agm005291348).

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 agm005291348
data_agm005291348
_cell_length_a     6.47821
_cell_length_b     6.47821
_cell_length_c     6.47821
_cell_angle_alpha  130.92722
_cell_angle_beta   130.92722
_cell_angle_gamma  71.92873
_cell_volume       151.78964
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.73001 0.73001 0.00000 1.00000
  H2 H 0.77660 0.59298 0.36958 1.00000
  H3 H 0.40702 0.77660 0.18361 1.00000
  H4 H 0.26999 0.26999 0.00000 1.00000
  H5 H 0.22340 0.40702 0.63042 1.00000
  H6 H 0.59298 0.22340 0.81639 1.00000
  O1 O 0.82167 0.82167 0.00000 1.00000
  O2 O 0.72042 0.77072 0.49113 1.00000
  O3 O 0.22928 0.72042 0.94970 1.00000
  O4 O 0.17833 0.17833 0.00000 1.00000
  O5 O 0.27958 0.22928 0.50887 1.00000
  O6 O 0.77072 0.27958 0.05030 1.00000
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