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TeHO3

Alexandria ALEX

Alex-ID: agm005757541 · Space group: P2_1/m (#11)

Basic Information

Formula
TeHO3
Alex-ID
agm005757541
Elements
3
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
135.49
ų
Cell a
3.1953
Å
Cell b
6.2521
Å
Cell c
6.8798
Å
α angle
90.00
°
β angle
99.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TeHO3
Te
2.00 · 20.0%
H
2.00 · 20.0%
O
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2408
eV/atom
Formation energy
-1.1745
eV/atom
Corrected total energy
-54.2574
eV
Raw total energy
-50.0437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.4605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6063_spg63

Decomposition

TeHO3

Computed at

2023-07-04 04:50:39.279057

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: agm005757541).

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 agm005757541
data_agm005757541
_cell_length_a     3.19532
_cell_length_b     6.25209
_cell_length_c     6.87981
_cell_angle_alpha  90.00000
_cell_angle_beta   99.67019
_cell_angle_gamma  90.00000
_cell_volume       135.48818
_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 0.32222 0.75000 0.70537 1.00000
  Te2 Te 0.67778 0.25000 0.29463 1.00000
  H1 H 0.78523 0.25000 0.94572 1.00000
  H2 H 0.21477 0.75000 0.05428 1.00000
  O1 O 0.81567 0.95417 0.68531 1.00000
  O2 O 0.18433 0.45417 0.31469 1.00000
  O3 O 0.53326 0.25000 0.01101 1.00000
  O4 O 0.18433 0.04583 0.31469 1.00000
  O5 O 0.81567 0.54583 0.68531 1.00000
  O6 O 0.46674 0.75000 0.98899 1.00000
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