Li2MnPCO7
Alexandria ALEXAlex-ID: agm005225062 · 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
ABCD2E7_81_spg1
MnPO4 MnO2 MnCO3 Li3PO4 CO2
2024-10-18 10:48:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005225062).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005225062
data_agm005225062
_cell_length_a 5.09979
_cell_length_b 8.54534
_cell_length_c 12.77063
_cell_angle_alpha 91.66933
_cell_angle_beta 91.05863
_cell_angle_gamma 93.86467
_cell_volume 554.91952
_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 0.21897 0.71264 0.04299 1.00000
Li2 Li 0.28626 0.75941 0.72234 1.00000
Li3 Li 0.21371 0.78901 0.27332 1.00000
Li4 Li 0.21499 0.79305 0.48874 1.00000
Li5 Li 0.79843 0.21070 0.24296 1.00000
Li6 Li 0.76401 0.21442 0.51336 1.00000
Li7 Li 0.73828 0.26167 0.76353 1.00000
Li8 Li 0.23362 0.09411 0.88729 1.00000
Mn1 Mn 0.76941 0.65093 0.37512 1.00000
Mn2 Mn 0.81989 0.65759 0.87436 1.00000
Mn3 Mn 0.22121 0.33045 0.12095 1.00000
Mn4 Mn 0.20107 0.35490 0.62505 1.00000
P1 P 0.71597 0.56778 0.12190 1.00000
P2 P 0.74466 0.58737 0.62793 1.00000
P3 P 0.27607 0.43008 0.37476 1.00000
P4 P 0.28796 0.41487 0.87437 1.00000
C1 C 0.72132 0.94650 0.37868 1.00000
C2 C 0.70895 0.94642 0.85580 1.00000
C3 C 0.25576 0.06265 0.61664 1.00000
C4 C 0.28485 0.04336 0.14082 1.00000
O1 O 0.95559 0.93042 0.87144 1.00000
O2 O 0.94093 0.86960 0.37615 1.00000
O3 O 0.28171 0.89463 0.14183 1.00000
O4 O 0.32283 0.92254 0.61539 1.00000
O5 O 0.50905 0.85444 0.38100 1.00000
O6 O 0.55362 0.81282 0.85322 1.00000
O7 O 0.83128 0.67794 0.53060 1.00000
O8 O 0.80412 0.67430 0.02944 1.00000
O9 O 0.79951 0.66785 0.22134 1.00000
O10 O 0.89766 0.67213 0.72267 1.00000
O11 O 0.18083 0.59832 0.37563 1.00000
O12 O 0.16690 0.57431 0.89916 1.00000
O13 O 0.44349 0.57780 0.64110 1.00000
O14 O 0.40624 0.54168 0.11739 1.00000
O15 O 0.58111 0.44523 0.85012 1.00000
O16 O 0.58558 0.44640 0.37457 1.00000
O17 O 0.83502 0.40873 0.11772 1.00000
O18 O 0.83194 0.41485 0.62019 1.00000
O19 O 0.18379 0.34021 0.47225 1.00000
O20 O 0.16753 0.33109 0.27944 1.00000
O21 O 0.14265 0.32640 0.77862 1.00000
O22 O 0.24482 0.29886 0.96397 1.00000
O23 O 0.48911 0.13886 0.15226 1.00000
O24 O 0.44423 0.18189 0.62481 1.00000
O25 O 0.73094 0.09396 0.37858 1.00000
O26 O 0.60263 0.07480 0.84332 1.00000
O27 O 0.06288 0.11385 0.12404 1.00000
O28 O 0.01897 0.10438 0.61090 1.00000
