Pr4ScSi2(O3F2)3
Alexandria ALEXAlex-ID: agm010914973 · 空间群: Cmcm (#63)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4D6E9_0_spg63
Pr2Si2O7 ScO5 PrF3 Sc2O3
2025-02-28 05:15:37
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010914973).
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 agm010914973
data_agm010914973
_cell_length_a 9.61394
_cell_length_b 9.61394
_cell_length_c 7.44641
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 109.50282
_cell_volume 648.76752
_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
Pr1 Pr 0.28823 0.57864 0.25000 1.00000
Pr2 Pr 0.33358 0.08159 0.75000 1.00000
Pr3 Pr 0.57864 0.28823 0.25000 1.00000
Pr4 Pr 0.71177 0.42136 0.75000 1.00000
Pr5 Pr 0.08159 0.33358 0.75000 1.00000
Pr6 Pr 0.91841 0.66642 0.25000 1.00000
Pr7 Pr 0.42136 0.71177 0.75000 1.00000
Pr8 Pr 0.66642 0.91841 0.25000 1.00000
Sc1 Sc 0.00000 0.00000 0.50000 1.00000
Sc2 Sc 0.00000 0.00000 0.00000 1.00000
Si1 Si 0.96659 0.28196 0.25000 1.00000
Si2 Si 0.03341 0.71804 0.75000 1.00000
Si3 Si 0.28196 0.96659 0.25000 1.00000
Si4 Si 0.71804 0.03341 0.75000 1.00000
O1 O 0.03017 0.22756 0.43460 1.00000
O2 O 0.46402 0.02626 0.25000 1.00000
O3 O 0.07573 0.07573 0.75000 1.00000
O4 O 0.53598 0.97374 0.75000 1.00000
O5 O 0.21380 0.80079 0.75000 1.00000
O6 O 0.96983 0.77244 0.93460 1.00000
O7 O 0.80079 0.21380 0.75000 1.00000
O8 O 0.03017 0.22756 0.06540 1.00000
O9 O 0.22756 0.03017 0.43460 1.00000
O10 O 0.77244 0.96983 0.56540 1.00000
O11 O 0.22756 0.03017 0.06540 1.00000
O12 O 0.97374 0.53598 0.75000 1.00000
O13 O 0.77244 0.96983 0.93460 1.00000
O14 O 0.02626 0.46402 0.25000 1.00000
O15 O 0.78620 0.19921 0.25000 1.00000
O16 O 0.96983 0.77244 0.56540 1.00000
O17 O 0.19921 0.78620 0.25000 1.00000
O18 O 0.92427 0.92427 0.25000 1.00000
F1 F 0.53124 0.24515 0.93752 1.00000
F2 F 0.46876 0.75485 0.43752 1.00000
F3 F 0.67966 0.67966 0.25000 1.00000
F4 F 0.59932 0.59932 0.75000 1.00000
F5 F 0.32034 0.32034 0.75000 1.00000
F6 F 0.46876 0.75485 0.06248 1.00000
F7 F 0.40068 0.40068 0.25000 1.00000
F8 F 0.24515 0.53124 0.93752 1.00000
F9 F 0.75485 0.46876 0.06248 1.00000
F10 F 0.53124 0.24515 0.56248 1.00000
F11 F 0.75485 0.46876 0.43752 1.00000
F12 F 0.24515 0.53124 0.56248 1.00000
