TeHO3
Alexandria ALEXAlex-ID: agm005238646 · Space group: Pna2_1 (#33)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_739_spg33
TeHO3
2024-10-05 17:17:32
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005238646).
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
@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…
# CIF generated by HEAS from Alexandria entry agm005238646
data_agm005238646
_cell_length_a 12.11224
_cell_length_b 4.87527
_cell_length_c 9.61272
_cell_angle_alpha 59.53280
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 489.25626
_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 0.64463 0.39935 0.56500 1.00000
Te2 Te 0.85536 0.02219 0.44208 1.00000
Te3 Te 0.35537 0.39935 0.06500 1.00000
Te4 Te 0.14464 0.02219 0.94208 1.00000
Te5 Te 0.36233 0.15778 0.67917 1.00000
Te6 Te 0.13764 0.00918 0.32791 1.00000
Te7 Te 0.63767 0.15778 0.17917 1.00000
Te8 Te 0.86236 0.00918 0.82791 1.00000
H1 H 0.55644 0.74232 0.65875 1.00000
H2 H 0.94354 0.55275 0.34814 1.00000
H3 H 0.44356 0.74232 0.15875 1.00000
H4 H 0.05646 0.55275 0.84814 1.00000
H5 H 0.37424 0.03974 0.46199 1.00000
H6 H 0.12559 0.45702 0.54500 1.00000
H7 H 0.62576 0.03974 0.96199 1.00000
H8 H 0.87441 0.45702 0.04500 1.00000
O1 O 0.70468 0.02851 0.75148 1.00000
O2 O 0.79531 0.02403 0.25567 1.00000
O3 O 0.29532 0.02851 0.25148 1.00000
O4 O 0.20469 0.02403 0.75567 1.00000
O5 O 0.77822 0.61762 0.58754 1.00000
O6 O 0.72178 0.28550 0.41961 1.00000
O7 O 0.22178 0.61762 0.08754 1.00000
O8 O 0.27822 0.28550 0.91961 1.00000
O9 O 0.56156 0.50641 0.70327 1.00000
O10 O 0.93842 0.40576 0.30369 1.00000
O11 O 0.43844 0.50641 0.20327 1.00000
O12 O 0.06158 0.40576 0.80369 1.00000
O13 O 0.91765 0.01324 0.63567 1.00000
O14 O 0.58235 0.77748 0.37134 1.00000
O15 O 0.08235 0.01324 0.13567 1.00000
O16 O 0.41765 0.77748 0.87134 1.00000
O17 O 0.32173 0.96463 0.55237 1.00000
O18 O 0.17824 0.56242 0.45476 1.00000
O19 O 0.67827 0.96463 0.05237 1.00000
O20 O 0.82176 0.56242 0.95476 1.00000
O21 O 0.52169 0.14151 0.57483 1.00000
O22 O 0.97830 0.78400 0.43227 1.00000
O23 O 0.47831 0.14151 0.07483 1.00000
O24 O 0.02170 0.78400 0.93227 1.00000
