PmZr(AlH4)2
Alexandria ALEXAlex-ID: agm007492579 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_303_spg148
PmH3 ZrAl3 ZrH2 AlH3
2025-05-27 21:27:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007492579).
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}
}
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# CIF generated by HEAS from Alexandria entry agm007492579
data_agm007492579
_cell_length_a 4.29864
_cell_length_b 4.30413
_cell_length_c 7.47918
_cell_angle_alpha 73.30178
_cell_angle_beta 73.34522
_cell_angle_gamma 59.84618
_cell_volume 112.90457
_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
Pm1 Pm 0.50000 0.50000 0.50000 1.00000
Zr1 Zr 0.00000 0.00000 0.00000 1.00000
Al1 Al 0.73226 0.73093 0.80617 1.00000
Al2 Al 0.26774 0.26907 0.19383 1.00000
H1 H 0.81441 0.81503 0.55548 1.00000
H2 H 0.17341 0.75060 0.76758 1.00000
H3 H 0.18559 0.18497 0.44452 1.00000
H4 H 0.74825 0.31005 0.76823 1.00000
H5 H 0.25175 0.68995 0.23177 1.00000
H6 H 0.30778 0.17520 0.76823 1.00000
H7 H 0.69222 0.82480 0.23177 1.00000
H8 H 0.82659 0.24940 0.23242 1.00000
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