LiMnVP2(HO5)2
Alexandria ALEXAlex-ID: agm005227705 · 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
ABCD2E2F10_16_spg1
LiVPO5 MnPH2O5
2023-05-07 14:32:25.733737
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005227705).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm005227705
data_agm005227705
_cell_length_a 5.57305
_cell_length_b 5.34767
_cell_length_c 7.98852
_cell_angle_alpha 123.66278
_cell_angle_beta 79.23130
_cell_angle_gamma 97.54239
_cell_volume 194.55642
_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 0.41899 0.16907 0.21521 1.00000
Mn1 Mn 0.83716 0.76224 0.99959 1.00000
V1 V 0.70891 0.09248 0.50464 1.00000
P1 P 0.28551 0.63648 0.67379 1.00000
P2 P 0.95784 0.40853 0.26243 1.00000
H1 H 0.43476 0.68869 0.21903 1.00000
H2 H 0.24662 0.25196 0.91726 1.00000
O1 O 0.77121 0.36925 0.74178 1.00000
O2 O 0.97167 0.21557 0.35650 1.00000
O3 O 0.46961 0.39571 0.52848 1.00000
O4 O 0.56374 0.84832 0.23847 1.00000
O5 O 0.78040 0.22687 0.10188 1.00000
O6 O 0.23136 0.75611 0.90037 1.00000
O7 O 0.21792 0.15518 0.77048 1.00000
O8 O 0.87265 0.73005 0.42709 1.00000
O9 O 0.40606 0.92823 0.65385 1.00000
O10 O 0.22361 0.41616 0.16462 1.00000
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