K2PrP2S7
Alexandria ALEXAlex-ID: agm011523036 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D7_60_spg14
K2PrP2S7
2024-08-24 23:45:22.089242
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011523036).
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 agm011523036
data_agm011523036
_cell_length_a 6.95336
_cell_length_b 9.24922
_cell_length_c 21.47803
_cell_angle_alpha 70.30716
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1300.53051
_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
K1 K 0.04621 0.83984 0.81651 1.00000
K2 K 0.54621 0.16016 0.68349 1.00000
K3 K 0.95379 0.16016 0.18349 1.00000
K4 K 0.45379 0.83984 0.31651 1.00000
K5 K 0.51480 0.75096 0.99014 1.00000
K6 K 0.01480 0.24904 0.50986 1.00000
K7 K 0.48520 0.24904 0.00986 1.00000
K8 K 0.98520 0.75096 0.49014 1.00000
Pr1 Pr 0.96834 0.34207 0.84916 1.00000
Pr2 Pr 0.46834 0.65793 0.65084 1.00000
Pr3 Pr 0.03166 0.65793 0.15084 1.00000
Pr4 Pr 0.53166 0.34207 0.34916 1.00000
P1 P 0.51402 0.57113 0.82891 1.00000
P2 P 0.01402 0.42887 0.67109 1.00000
P3 P 0.48598 0.42887 0.17109 1.00000
P4 P 0.98598 0.57113 0.32891 1.00000
P5 P 0.01218 0.96191 0.95624 1.00000
P6 P 0.51218 0.03809 0.54376 1.00000
P7 P 0.98782 0.03809 0.04376 1.00000
P8 P 0.48782 0.96191 0.45624 1.00000
S1 S 0.96135 0.26837 0.00518 1.00000
S2 S 0.46135 0.73163 0.49482 1.00000
S3 S 0.03865 0.73163 0.99482 1.00000
S4 S 0.53865 0.26837 0.50518 1.00000
S5 S 0.57830 0.41819 0.78035 1.00000
S6 S 0.07830 0.58181 0.71965 1.00000
S7 S 0.42170 0.58181 0.21965 1.00000
S8 S 0.92170 0.41819 0.28035 1.00000
S9 S 0.97566 0.21668 0.74171 1.00000
S10 S 0.47566 0.78332 0.75829 1.00000
S11 S 0.02434 0.78332 0.25829 1.00000
S12 S 0.52434 0.21668 0.24171 1.00000
S13 S 0.27788 0.51232 0.88943 1.00000
S14 S 0.77788 0.48768 0.61057 1.00000
S15 S 0.72212 0.48768 0.11057 1.00000
S16 S 0.22212 0.51232 0.38943 1.00000
S17 S 0.76990 0.04167 0.90150 1.00000
S18 S 0.26990 0.95833 0.59850 1.00000
S19 S 0.23010 0.95833 0.09850 1.00000
S20 S 0.73010 0.04167 0.40150 1.00000
S21 S 0.24304 0.07485 0.90372 1.00000
S22 S 0.74304 0.92515 0.59628 1.00000
S23 S 0.75696 0.92515 0.09628 1.00000
S24 S 0.25696 0.07485 0.40372 1.00000
S25 S 0.74328 0.56787 0.88908 1.00000
S26 S 0.24328 0.43213 0.61092 1.00000
S27 S 0.25672 0.43213 0.11092 1.00000
S28 S 0.75672 0.56787 0.38908 1.00000
