La(Zr4H3)2
Alexandria ALEXAlex-ID: agm072199459 · 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
AB6C8_3_spg148
ZrH2 Zr LaH2
2024-10-11 08:59:30.039810
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072199459).
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 agm072199459
data_agm072199459
_cell_length_a 6.16206
_cell_length_b 6.16206
_cell_length_c 6.16206
_cell_angle_alpha 94.78255
_cell_angle_beta 94.78255
_cell_angle_gamma 94.78255
_cell_volume 231.38951
_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
La1 La 0.00000 0.00000 0.00000 1.00000
Zr1 Zr 0.66212 0.66212 0.66212 1.00000
Zr2 Zr 0.33788 0.33788 0.33788 1.00000
Zr3 Zr 0.55730 0.89743 0.23273 1.00000
Zr4 Zr 0.89743 0.23273 0.55730 1.00000
Zr5 Zr 0.23273 0.55730 0.89743 1.00000
Zr6 Zr 0.44270 0.10257 0.76727 1.00000
Zr7 Zr 0.10257 0.76727 0.44270 1.00000
Zr8 Zr 0.76727 0.44270 0.10257 1.00000
H1 H 0.68851 0.35206 0.77460 1.00000
H2 H 0.35206 0.77460 0.68851 1.00000
H3 H 0.77460 0.68851 0.35206 1.00000
H4 H 0.31149 0.64794 0.22540 1.00000
H5 H 0.64794 0.22540 0.31149 1.00000
H6 H 0.22540 0.31149 0.64794 1.00000
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