ZrTeH
Alexandria ALEXAlex-ID: agm005663296 · Space group: R-3m (#166)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC_38_spg166
Zr2Te3H2 Zr3Te4 ZrH2
2023-06-17 16:18:49.025822
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005663296).
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 agm005663296
data_agm005663296
_cell_length_a 3.71053
_cell_length_b 3.71052
_cell_length_c 10.14811
_cell_angle_alpha 79.46606
_cell_angle_beta 79.46606
_cell_angle_gamma 60.00000
_cell_volume 118.27352
_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
Zr1 Zr 0.87623 0.87623 0.37131 1.00000
Zr2 Zr 0.12377 0.12377 0.62869 1.00000
Te1 Te 0.39235 0.39235 0.82295 1.00000
Te2 Te 0.60765 0.60765 0.17705 1.00000
H1 H 0.80696 0.80696 0.57912 1.00000
H2 H 0.19304 0.19304 0.42088 1.00000
