LiZn2P2(H2O5)2
Alexandria ALEXAlex-ID: agm007377464 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D4E10_42_spg1
LiO8 Zn2P2O7 LiZnPO4 H2O
2024-05-04 02:17:20.348446
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007377464).
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 agm007377464
data_agm007377464
_cell_length_a 5.18434
_cell_length_b 5.38973
_cell_length_c 7.58909
_cell_angle_alpha 105.38670
_cell_angle_beta 103.36341
_cell_angle_gamma 100.21249
_cell_volume 192.37519
_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
Li1 Li 0.08723 0.39464 0.91814 1.00000
Zn1 Zn 0.99089 0.49061 0.49413 1.00000
Zn2 Zn 0.51317 0.00907 0.00566 1.00000
P1 P 0.43605 0.58650 0.25330 1.00000
P2 P 0.55796 0.42155 0.74824 1.00000
H1 H 0.87368 0.95352 0.29077 1.00000
H2 H 0.06112 0.14201 0.20578 1.00000
H3 H 0.13205 0.01491 0.69516 1.00000
H4 H 0.94015 0.84371 0.78813 1.00000
O1 O 0.33137 0.73686 0.11300 1.00000
O2 O 0.31465 0.65203 0.42172 1.00000
O3 O 0.68908 0.28057 0.88819 1.00000
O4 O 0.66468 0.34110 0.57314 1.00000
O5 O 0.75227 0.66890 0.32707 1.00000
O6 O 0.31943 0.28336 0.13243 1.00000
O7 O 0.24002 0.33394 0.69448 1.00000
O8 O 0.66532 0.72828 0.84553 1.00000
O9 O 0.11201 0.86169 0.74642 1.00000
O10 O 0.89388 0.11925 0.25156 1.00000
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