LiTi2Zn2(PO5)2
Alexandria ALEXAlex-ID: agm005239690 · 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
AB2C2D2E10_26_spg1
Zn3(PO4)2 LiZnPO4 ZnP2 TiO2
2023-05-07 11:40:31.227757
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005239690).
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 agm005239690
data_agm005239690
_cell_length_a 5.68020
_cell_length_b 5.65167
_cell_length_c 7.23251
_cell_angle_alpha 108.44385
_cell_angle_beta 107.92581
_cell_angle_gamma 95.52389
_cell_volume 204.68478
_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 0.14322 0.82716 0.14908 1.00000
Ti1 Ti 0.51521 0.99145 0.52455 1.00000
Ti2 Ti 0.51835 0.98161 0.98318 1.00000
Zn1 Zn 0.16043 0.29307 0.69350 1.00000
Zn2 Zn 0.64579 0.56724 0.22137 1.00000
P1 P 0.86654 0.62831 0.73818 1.00000
P2 P 0.14113 0.37034 0.26109 1.00000
O1 O 0.78084 0.73981 0.92480 1.00000
O2 O 0.76023 0.73088 0.56223 1.00000
O3 O 0.28844 0.29316 0.10850 1.00000
O4 O 0.20664 0.21289 0.40577 1.00000
O5 O 0.20260 0.66288 0.37066 1.00000
O6 O 0.84318 0.30108 0.14648 1.00000
O7 O 0.80188 0.32783 0.64468 1.00000
O8 O 0.16451 0.68386 0.82773 1.00000
O9 O 0.53578 0.88291 0.23064 1.00000
O10 O 0.40942 0.11461 0.76241 1.00000
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