LiCr2P2(O4F)2
Alexandria ALEXAlex-ID: agm010346965 · 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
AB2C2D2E8_31_spg1
CrPO4 LiCrPO4F LiCrP2O7 LiO8 CrF3
2025-01-02 17:22:50
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010346965).
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 agm010346965
data_agm010346965
_cell_length_a 7.32687
_cell_length_b 7.91363
_cell_length_c 10.17704
_cell_angle_alpha 111.94579
_cell_angle_beta 103.01430
_cell_angle_gamma 92.05282
_cell_volume 528.54845
_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 0.32432 0.42686 0.50069 1.00000
Li2 Li 0.01217 0.24280 0.83581 1.00000
Li3 Li 0.34146 0.90464 0.16608 1.00000
Cr1 Cr 0.99166 0.99844 0.99893 1.00000
Cr2 Cr 0.66982 0.33493 0.66789 1.00000
Cr3 Cr 0.33734 0.66840 0.33529 1.00000
Cr4 Cr 0.50371 0.49790 0.99904 1.00000
Cr5 Cr 0.83177 0.16617 0.33281 1.00000
Cr6 Cr 0.16545 0.83297 0.66591 1.00000
P1 P 0.57318 0.74289 0.81439 1.00000
P2 P 0.09213 0.59110 0.85185 1.00000
P3 P 0.75809 0.92396 0.51985 1.00000
P4 P 0.24763 0.07722 0.47983 1.00000
P5 P 0.91619 0.41306 0.14790 1.00000
P6 P 0.41627 0.25571 0.18665 1.00000
O1 O 0.55302 0.70651 0.95121 1.00000
O2 O 0.11904 0.77508 0.98632 1.00000
O3 O 0.90007 0.47640 0.81923 1.00000
O4 O 0.54632 0.55990 0.67949 1.00000
O5 O 0.11169 0.62444 0.71487 1.00000
O6 O 0.23636 0.46392 0.88646 1.00000
O7 O 0.78779 0.10704 0.65586 1.00000
O8 O 0.43744 0.19903 0.51957 1.00000
O9 O 0.56415 0.13267 0.22156 1.00000
O10 O 0.76943 0.85005 0.84970 1.00000
O11 O 0.10033 0.19994 0.44331 1.00000
O12 O 0.77381 0.96069 0.38289 1.00000
O13 O 0.22250 0.03600 0.61188 1.00000
O14 O 0.90913 0.80127 0.54814 1.00000
O15 O 0.22686 0.13220 0.14787 1.00000
O16 O 0.42323 0.86540 0.78479 1.00000
O17 O 0.56358 0.81395 0.48593 1.00000
O18 O 0.23914 0.90034 0.34261 1.00000
O19 O 0.75956 0.52730 0.11459 1.00000
O20 O 0.89238 0.36763 0.27857 1.00000
O21 O 0.42704 0.43223 0.32534 1.00000
O22 O 0.10699 0.53113 0.18768 1.00000
O23 O 0.90777 0.23633 0.00918 1.00000
O24 O 0.43633 0.29936 0.05498 1.00000
F1 F 0.77679 0.34249 0.50937 1.00000
F2 F 0.56190 0.32359 0.82603 1.00000
F3 F 0.88506 0.98974 0.15440 1.00000
F4 F 0.10131 0.01360 0.83935 1.00000
F5 F 0.44259 0.68152 0.17657 1.00000
F6 F 0.22898 0.65230 0.49216 1.00000
