TaZnH4
Alexandria ALEXAlex-ID: agm006651968 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC4_19_spg141
ZnH2 TaH2
2025-05-26 23:35:28
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006651968).
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 agm006651968
data_agm006651968
_cell_length_a 5.01197
_cell_length_b 5.17235
_cell_length_c 4.99770
_cell_angle_alpha 103.62282
_cell_angle_beta 114.91521
_cell_angle_gamma 112.46077
_cell_volume 95.66937
_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
Ta1 Ta 0.60159 0.35339 0.22974 1.00000
Ta2 Ta 0.39841 0.64661 0.77026 1.00000
Zn1 Zn 0.81983 0.04841 0.60045 1.00000
Zn2 Zn 0.18017 0.95159 0.39955 1.00000
H1 H 0.27634 0.29768 0.35861 1.00000
H2 H 0.71758 0.09669 0.99562 1.00000
H3 H 0.33253 0.52259 0.07663 1.00000
H4 H 0.94391 0.50041 0.68405 1.00000
H5 H 0.05609 0.49959 0.31595 1.00000
H6 H 0.66747 0.47741 0.92337 1.00000
H7 H 0.28242 0.90331 0.00438 1.00000
H8 H 0.72366 0.70232 0.64139 1.00000
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