Li2VCr(P2O7)2
Alexandria ALEXAlex-ID: agm005233475 · 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
ABC2D4E14_20_spg1
Li2VCr(P2O7)2
2023-04-30 10:30:00.857736
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005233475).
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 agm005233475
data_agm005233475
_cell_length_a 7.67877
_cell_length_b 9.99386
_cell_length_c 9.93141
_cell_angle_alpha 117.60239
_cell_angle_beta 94.03426
_cell_angle_gamma 100.86534
_cell_volume 652.31152
_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 0.07132 0.45073 0.64762 1.00000
Li2 Li 0.65901 0.84013 0.98102 1.00000
Li3 Li 0.30508 0.37113 0.14702 1.00000
Li4 Li 0.92881 0.07816 0.56918 1.00000
V1 V 0.36867 0.03725 0.19041 1.00000
V2 V 0.71748 0.53773 0.91265 1.00000
Cr1 Cr 0.29053 0.03241 0.74077 1.00000
Cr2 Cr 0.66502 0.43544 0.36305 1.00000
P1 P 0.53858 0.98325 0.37827 1.00000
P2 P 0.55370 0.20769 0.94233 1.00000
P3 P 0.02139 0.73782 0.48697 1.00000
P4 P 0.09002 0.76994 0.97435 1.00000
P5 P 0.92409 0.20841 0.37276 1.00000
P6 P 0.94537 0.23495 0.87875 1.00000
P7 P 0.55453 0.65613 0.15312 1.00000
P8 P 0.47046 0.58025 0.59137 1.00000
O1 O 0.14949 0.95246 0.98493 1.00000
O2 O 0.36859 0.24044 0.74727 1.00000
O3 O 0.51693 0.64860 0.99146 1.00000
O4 O 0.05746 0.22087 0.50229 1.00000
O5 O 0.12935 0.93903 0.83147 1.00000
O6 O 0.45172 0.93610 0.60662 1.00000
O7 O 0.46126 0.25206 0.35678 1.00000
O8 O 0.55065 0.31735 0.84899 1.00000
O9 O 0.62705 0.72067 0.74818 1.00000
O10 O 0.63017 0.83766 0.27959 1.00000
O11 O 0.92794 0.43677 0.91978 1.00000
O12 O 0.87553 0.36860 0.43420 1.00000
O13 O 0.69885 0.10659 0.49502 1.00000
O14 O 0.28682 0.56571 0.63087 1.00000
O15 O 0.40674 0.58188 0.20415 1.00000
O16 O 0.05026 0.91837 0.56785 1.00000
O17 O 0.30201 0.22507 0.24809 1.00000
O18 O 0.38485 0.92389 0.45571 1.00000
O19 O 0.62886 0.55447 0.71339 1.00000
O20 O 0.72584 0.58886 0.12837 1.00000
O21 O 0.86946 0.43828 0.77744 1.00000
O22 O 0.54937 0.31358 0.11102 1.00000
O23 O 0.88076 0.74772 0.98254 1.00000
O24 O 0.82033 0.65661 0.44165 1.00000
O25 O 0.08396 0.28273 0.01700 1.00000
O26 O 0.19224 0.86363 0.15655 1.00000
O27 O 0.51975 0.99560 0.07651 1.00000
O28 O 0.74970 0.17612 0.92706 1.00000
