Sc(PO)2
Alexandria ALEXAlex-ID: agm005238569 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_1261_spg141
ScPO4 Sc2O3 P
2023-05-08 08:57:05.391451
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005238569).
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
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# CIF generated by HEAS from Alexandria entry agm005238569
data_agm005238569
_cell_length_a 9.76026
_cell_length_b 9.76026
_cell_length_c 9.76026
_cell_angle_alpha 126.67573
_cell_angle_beta 126.67573
_cell_angle_gamma 78.78034
_cell_volume 578.76467
_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
Sc1 Sc 0.87500 0.62500 0.75000 1.00000
Sc2 Sc 0.87500 0.12500 0.25000 1.00000
Sc3 Sc 0.37500 0.12500 0.25000 1.00000
Sc4 Sc 0.87500 0.12500 0.75000 1.00000
P1 P 0.05078 0.20789 0.15710 1.00000
P2 P 0.05078 0.89368 0.84290 1.00000
P3 P 0.95789 0.30078 0.65710 1.00000
P4 P 0.69922 0.35632 0.65710 1.00000
P5 P 0.69922 0.04211 0.34290 1.00000
P6 P 0.64368 0.30078 0.34290 1.00000
P7 P 0.79211 0.94922 0.84290 1.00000
P8 P 0.10632 0.94922 0.15710 1.00000
O1 O 0.00480 0.32512 0.32031 1.00000
O2 O 0.00480 0.68449 0.67969 1.00000
O3 O 0.07512 0.25480 0.82031 1.00000
O4 O 0.74520 0.56551 0.82031 1.00000
O5 O 0.74520 0.92488 0.17969 1.00000
O6 O 0.43449 0.25480 0.17969 1.00000
O7 O 0.67488 0.99520 0.67969 1.00000
O8 O 0.31551 0.99520 0.32031 1.00000
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