CaVFe(P2O7)2
Alexandria ALEXAlex-ID: agm005258048 · 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
ABCD4E14_1_spg1
CaV2(P2O7)2 Fe3(P2O7)2 Ca2P2O7 VP2O7
2023-05-08 19:21:48.547123
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005258048).
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 agm005258048
data_agm005258048
_cell_length_a 4.91910
_cell_length_b 7.19574
_cell_length_c 8.13843
_cell_angle_alpha 89.26901
_cell_angle_beta 89.03821
_cell_angle_gamma 73.36625
_cell_volume 275.96956
_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
Ca1 Ca 0.19840 0.25765 0.43454 1.00000
V1 V 0.76856 0.73317 0.50882 1.00000
Fe1 Fe 0.20529 0.26365 0.99689 1.00000
P1 P 0.60861 0.49143 0.19720 1.00000
P2 P 0.76151 0.11177 0.76842 1.00000
P3 P 0.22724 0.87794 0.26777 1.00000
P4 P 0.37956 0.50693 0.70671 1.00000
O1 O 0.96671 0.81516 0.31439 1.00000
O2 O 0.83009 0.94159 0.65284 1.00000
O3 O 0.82782 0.43365 0.06203 1.00000
O4 O 0.74374 0.49153 0.36834 1.00000
O5 O 0.57218 0.63715 0.69264 1.00000
O6 O 0.39396 0.91083 0.42089 1.00000
O7 O 0.43434 0.71473 0.15604 1.00000
O8 O 0.55979 0.28576 0.64841 1.00000
O9 O 0.58388 0.09930 0.92085 1.00000
O10 O 0.39735 0.36880 0.20648 1.00000
O11 O 0.26911 0.49172 0.87919 1.00000
O12 O 0.14822 0.54365 0.57413 1.00000
O13 O 0.15057 0.07082 0.17313 1.00000
O14 O 0.02857 0.17484 0.80018 1.00000
获取直接链接