MgTa(ZnH4)2
Alexandria ALEXAlex-ID: agm007516133 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_184_spg1
MgH6 Mg(TaH4)2 Zn ZnH2
2025-05-27 08:01:29
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007516133).
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 agm007516133
data_agm007516133
_cell_length_a 4.56559
_cell_length_b 5.06001
_cell_length_c 4.94621
_cell_angle_alpha 77.90835
_cell_angle_beta 84.41727
_cell_angle_gamma 69.29151
_cell_volume 104.47927
_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
Mg1 Mg 0.00000 0.00000 0.00000 1.00000
Ta1 Ta 0.50000 0.00000 0.50000 1.00000
Zn1 Zn 0.80465 0.40806 0.39216 1.00000
Zn2 Zn 0.19535 0.59194 0.60784 1.00000
H1 H 0.63527 0.25150 0.19186 1.00000
H2 H 0.17881 0.27433 0.24754 1.00000
H3 H 0.36473 0.74850 0.80814 1.00000
H4 H 0.70958 0.18238 0.68948 1.00000
H5 H 0.29042 0.81762 0.31052 1.00000
H6 H 0.24309 0.22736 0.76155 1.00000
H7 H 0.75691 0.77264 0.23845 1.00000
H8 H 0.82119 0.72567 0.75246 1.00000
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