Zr2Ti5H2
Alexandria ALEXAlex-ID: agm007246533 · Space group: Cm (#8)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_2312_spg9
Zr Ti ZrH2
2025-05-27 16:05:31
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007246533).
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 agm007246533
data_agm007246533
_cell_length_a 3.08606
_cell_length_b 9.85024
_cell_length_c 10.11915
_cell_angle_alpha 63.74368
_cell_angle_beta 81.25166
_cell_angle_gamma 80.97120
_cell_volume 271.26141
_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 0.25491 0.04764 0.94012 1.00000
Zr2 Zr 0.77934 0.52717 0.41664 1.00000
Zr3 Zr 0.06669 0.38238 0.98579 1.00000
Zr4 Zr 0.54323 0.90748 0.50534 1.00000
Ti1 Ti 0.12261 0.61597 0.63883 1.00000
Ti2 Ti 0.48514 0.67812 0.85168 1.00000
Ti3 Ti 0.60995 0.10215 0.17776 1.00000
Ti4 Ti 0.97132 0.21285 0.34395 1.00000
Ti5 Ti 0.90576 0.94545 0.74214 1.00000
Ti6 Ti 0.84383 0.75003 0.06170 1.00000
Ti7 Ti 0.42269 0.47588 0.17983 1.00000
Ti8 Ti 0.35164 0.22294 0.57609 1.00000
Ti9 Ti 0.19443 0.82522 0.28685 1.00000
Ti10 Ti 0.70184 0.34158 0.75319 1.00000
H1 H 0.30834 0.64846 0.23655 1.00000
H2 H 0.23930 0.42563 0.59625 1.00000
H3 H 0.80086 0.14099 0.75357 1.00000
H4 H 0.72613 0.92206 0.12571 1.00000
Get direct link