Li2VCr(P2O7)2
Alexandria ALEXAlex-ID: agm005280020 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D4E14_13_spg4
Li2VCr(P2O7)2
2022-12-13 12:16:35.862917
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005280020).
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 agm005280020
data_agm005280020
_cell_length_a 8.24833
_cell_length_b 7.17700
_cell_length_c 9.76668
_cell_angle_alpha 68.22013
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 536.89836
_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 0.64032 0.67187 0.50180 1.00000
Li2 Li 0.14032 0.32813 0.49820 1.00000
Li3 Li 0.63988 0.67049 0.00463 1.00000
Li4 Li 0.13988 0.32951 0.99537 1.00000
V1 V 0.00068 0.72879 0.49215 1.00000
V2 V 0.50068 0.27121 0.50785 1.00000
Cr1 Cr 0.99969 0.72751 0.99318 1.00000
Cr2 Cr 0.49969 0.27249 0.00682 1.00000
P1 P 0.21398 0.91344 0.68580 1.00000
P2 P 0.32067 0.52339 0.68854 1.00000
P3 P 0.82067 0.47661 0.31146 1.00000
P4 P 0.21658 0.91497 0.18226 1.00000
P5 P 0.71398 0.08656 0.31420 1.00000
P6 P 0.31955 0.52483 0.18634 1.00000
P7 P 0.81955 0.47517 0.81366 1.00000
P8 P 0.71658 0.08503 0.81774 1.00000
O1 O 0.34694 0.75424 0.67008 1.00000
O2 O 0.06490 0.91552 0.59092 1.00000
O3 O 0.82149 0.60258 0.64825 1.00000
O4 O 0.15676 0.50691 0.62029 1.00000
O5 O 0.46250 0.48413 0.60125 1.00000
O6 O 0.67634 0.14744 0.65461 1.00000
O7 O 0.30152 0.11493 0.62454 1.00000
O8 O 0.80152 0.88507 0.37546 1.00000
O9 O 0.17634 0.85256 0.34539 1.00000
O10 O 0.96250 0.51587 0.39875 1.00000
O11 O 0.65676 0.49309 0.37971 1.00000
O12 O 0.32149 0.39742 0.35175 1.00000
O13 O 0.56490 0.08448 0.40908 1.00000
O14 O 0.84694 0.24576 0.32992 1.00000
O15 O 0.34889 0.75529 0.16713 1.00000
O16 O 0.06724 0.91689 0.08843 1.00000
O17 O 0.82313 0.60576 0.14655 1.00000
O18 O 0.15418 0.51135 0.11787 1.00000
O19 O 0.46065 0.48245 0.10011 1.00000
O20 O 0.67334 0.14775 0.15180 1.00000
O21 O 0.30521 0.11686 0.12241 1.00000
O22 O 0.80521 0.88314 0.87759 1.00000
O23 O 0.17334 0.85225 0.84820 1.00000
O24 O 0.96065 0.51755 0.89989 1.00000
O25 O 0.65418 0.48865 0.88213 1.00000
O26 O 0.32313 0.39424 0.85345 1.00000
O27 O 0.56724 0.08311 0.91157 1.00000
O28 O 0.84889 0.24471 0.83287 1.00000
