ZrU(MnH4)2
Alexandria ALEXAlex-ID: agm007491028 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_1176_spg166
Mn4H3 ZrMnH5 UMnH5 ZrH2
2024-06-24 12:06:47.617634
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007491028).
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 agm007491028
data_agm007491028
_cell_length_a 4.15501
_cell_length_b 4.29443
_cell_length_c 6.24671
_cell_angle_alpha 89.29379
_cell_angle_beta 115.86810
_cell_angle_gamma 102.26409
_cell_volume 97.59510
_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 0.00000 0.50000 0.50000 1.00000
U1 U 0.00000 0.00000 0.00000 1.00000
Mn1 Mn 0.47150 0.86804 0.28630 1.00000
Mn2 Mn 0.52850 0.13196 0.71370 1.00000
H1 H 0.14398 0.52082 0.21977 1.00000
H2 H 0.63626 0.65522 0.16094 1.00000
H3 H 0.85602 0.47918 0.78023 1.00000
H4 H 0.50489 0.79096 0.56318 1.00000
H5 H 0.49511 0.20904 0.43682 1.00000
H6 H 0.23320 0.85421 0.76612 1.00000
H7 H 0.76680 0.14579 0.23388 1.00000
H8 H 0.36374 0.34478 0.83906 1.00000
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