Zr5(TiH)2
Alexandria ALEXAlex-ID: agm007354524 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_296_spg12
Zr Ti ZrH2
2025-05-27 15:51:08
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007354524).
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
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# CIF generated by HEAS from Alexandria entry agm007354524
data_agm007354524
_cell_length_a 5.34130
_cell_length_b 5.43035
_cell_length_c 5.62031
_cell_angle_alpha 101.58234
_cell_angle_beta 95.86150
_cell_angle_gamma 101.53624
_cell_volume 154.74355
_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 0.70680 0.41149 0.85351 1.00000
Zr2 Zr 0.29320 0.58851 0.14649 1.00000
Zr3 Zr 0.84503 0.70494 0.43252 1.00000
Zr4 Zr 0.15497 0.29506 0.56748 1.00000
Zr5 Zr 0.00000 0.00000 0.00000 1.00000
Ti1 Ti 0.55973 0.14657 0.25971 1.00000
Ti2 Ti 0.44027 0.85343 0.74029 1.00000
H1 H 0.20535 0.94830 0.32774 1.00000
H2 H 0.79465 0.05170 0.67226 1.00000
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