Zr5(TaH)2
Alexandria ALEXAlex-ID: agm007232353 · Space group: Cc (#9)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_240_spg46
Zr Ta ZrH2
2025-05-26 21:04:16
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007232353).
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 agm007232353
data_agm007232353
_cell_length_a 10.81381
_cell_length_b 10.81381
_cell_length_c 6.18880
_cell_angle_alpha 80.69355
_cell_angle_beta 99.30645
_cell_angle_gamma 153.99875
_cell_volume 312.86733
_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 0.23144 0.81384 0.80267 1.00000
Zr2 Zr 0.79453 0.23709 0.62735 1.00000
Zr3 Zr 0.18616 0.76856 0.30267 1.00000
Zr4 Zr 0.76291 0.20547 0.12735 1.00000
Zr5 Zr 0.07081 0.91970 0.04554 1.00000
Zr6 Zr 0.90723 0.07363 0.86638 1.00000
Zr7 Zr 0.08030 0.92919 0.54554 1.00000
Zr8 Zr 0.92637 0.09277 0.36638 1.00000
Zr9 Zr 0.49450 0.50010 0.71067 1.00000
Zr10 Zr 0.49990 0.50550 0.21067 1.00000
Ta1 Ta 0.62959 0.35466 0.40341 1.00000
Ta2 Ta 0.35960 0.64861 0.52588 1.00000
Ta3 Ta 0.64534 0.37041 0.90341 1.00000
Ta4 Ta 0.35139 0.64040 0.02588 1.00000
H1 H 0.05292 0.48267 0.89448 1.00000
H2 H 0.51733 0.94708 0.39448 1.00000
H3 H 0.76382 0.77221 0.46115 1.00000
H4 H 0.22779 0.23618 0.96115 1.00000
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