ZrTa(MnH4)2
Alexandria ALEXAlex-ID: agm007618446 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_193_spg2
TaMn2 TaMnH6 ZrH2 Mn4H3
2025-05-27 08:02:51
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007618446).
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 agm007618446
data_agm007618446
_cell_length_a 4.91150
_cell_length_b 4.91150
_cell_length_c 6.34600
_cell_angle_alpha 69.07882
_cell_angle_beta 110.92118
_cell_angle_gamma 141.83599
_cell_volume 87.58048
_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 0.75257 0.24743 0.72408 1.00000
Ta1 Ta 0.25259 0.74741 0.22406 1.00000
Mn1 Mn 0.00282 0.99718 0.39337 1.00000
Mn2 Mn 0.50235 0.49765 0.05474 1.00000
H1 H 0.08129 0.91871 0.67461 1.00000
H2 H 0.83064 0.16936 0.43133 1.00000
H3 H 0.42387 0.57613 0.77349 1.00000
H4 H 0.49405 0.50595 0.47219 1.00000
H5 H 0.01104 0.98896 0.97581 1.00000
H6 H 0.20231 0.79769 0.49012 1.00000
H7 H 0.30286 0.69714 0.95800 1.00000
H8 H 0.67455 0.32545 0.01680 1.00000
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