CaTiP2O7
Alexandria ALEXAlex-ID: agm005273050 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D7_259_spg2
Ca2P2O7 CaTi4(PO4)6 TiO2 P
2023-05-09 06:24:24.124498
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005273050).
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 agm005273050
data_agm005273050
_cell_length_a 5.97975
_cell_length_b 6.64672
_cell_length_c 7.51978
_cell_angle_alpha 84.11936
_cell_angle_beta 85.51078
_cell_angle_gamma 66.58851
_cell_volume 272.59927
_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 0.29250 0.67734 0.67418 1.00000
Ca2 Ca 0.70750 0.32266 0.32582 1.00000
Ti1 Ti 0.33280 0.09155 0.13889 1.00000
Ti2 Ti 0.66720 0.90845 0.86111 1.00000
P1 P 0.16819 0.64772 0.12712 1.00000
P2 P 0.83181 0.35228 0.87288 1.00000
P3 P 0.23287 0.21707 0.58351 1.00000
P4 P 0.76713 0.78293 0.41649 1.00000
O1 O 0.03580 0.72878 0.94940 1.00000
O2 O 0.96420 0.27122 0.05060 1.00000
O3 O 0.27003 0.80559 0.18507 1.00000
O4 O 0.72997 0.19441 0.81493 1.00000
O5 O 0.35908 0.40919 0.12814 1.00000
O6 O 0.64092 0.59081 0.87186 1.00000
O7 O 0.61658 0.64562 0.46674 1.00000
O8 O 0.38342 0.35438 0.53326 1.00000
O9 O 0.11089 0.17605 0.42779 1.00000
O10 O 0.88911 0.82395 0.57221 1.00000
O11 O 0.03029 0.37203 0.72081 1.00000
O12 O 0.63233 0.00036 0.30355 1.00000
O13 O 0.36767 0.99964 0.69645 1.00000
O14 O 0.96971 0.62797 0.27919 1.00000
