MgZr(MnH4)2
Alexandria ALEXAlex-ID: agm007169909 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_193_spg2
ZrMnH5 Mg3MnH7 Mn4H3 MnH2
2024-01-28 15:10:02.490752
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007169909).
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 agm007169909
data_agm007169909
_cell_length_a 4.66668
_cell_length_b 4.68137
_cell_length_c 5.25987
_cell_angle_alpha 68.39428
_cell_angle_beta 67.24441
_cell_angle_gamma 62.44097
_cell_volume 91.39010
_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
Zr1 Zr 0.50000 0.50000 0.50000 1.00000
Mn1 Mn 0.69424 0.69452 0.90786 1.00000
Mn2 Mn 0.30576 0.30548 0.09214 1.00000
H1 H 0.75873 0.76133 0.56386 1.00000
H2 H 0.09609 0.64272 0.83121 1.00000
H3 H 0.24127 0.23867 0.43614 1.00000
H4 H 0.65461 0.38645 0.85253 1.00000
H5 H 0.34539 0.61355 0.14747 1.00000
H6 H 0.42072 0.09629 0.82913 1.00000
H7 H 0.57928 0.90371 0.17087 1.00000
H8 H 0.90391 0.35728 0.16879 1.00000
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