K3PH6
Alexandria ALEXAlex-ID: agm071008065 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C6_2838_spg8
KPH2 KPH6 KH
2025-01-15 20:47:17
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071008065).
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 agm071008065
data_agm071008065
_cell_length_a 5.32337
_cell_length_b 10.70514
_cell_length_c 14.89052
_cell_angle_alpha 91.86184
_cell_angle_beta 100.59483
_cell_angle_gamma 90.06435
_cell_volume 833.64288
_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 0.51595 0.70153 0.07985 1.00000
K2 K 0.17941 0.20300 0.40741 1.00000
K3 K 0.93108 0.24914 0.91430 1.00000
K4 K 0.25673 0.80249 0.56509 1.00000
K5 K 0.39023 0.93507 0.83276 1.00000
K6 K 0.68353 0.53724 0.41653 1.00000
K7 K 0.78064 0.10318 0.61010 1.00000
K8 K 0.06272 0.44679 0.17382 1.00000
K9 K 0.11763 0.84769 0.28438 1.00000
K10 K 0.31546 0.44490 0.68324 1.00000
K11 K 0.91288 0.63427 0.87672 1.00000
K12 K 0.54595 0.11440 0.14283 1.00000
P1 P 0.99860 0.87496 0.04484 1.00000
P2 P 0.66543 0.01299 0.38002 1.00000
P3 P 0.43899 0.45120 0.92895 1.00000
P4 P 0.79808 0.65821 0.64812 1.00000
H1 H 0.64537 0.87984 0.34054 1.00000
H2 H 0.82981 0.90385 0.11727 1.00000
H3 H 0.82383 0.53489 0.69953 1.00000
H4 H 0.42666 0.59157 0.90410 1.00000
H5 H 0.96965 0.60367 0.58333 1.00000
H6 H 0.75630 0.84115 0.97287 1.00000
H7 H 0.68279 0.47808 0.00167 1.00000
H8 H 0.49259 0.97877 0.44875 1.00000
H9 H 0.26912 0.47791 0.00134 1.00000
H10 H 0.98488 0.00937 0.01587 1.00000
H11 H 0.90802 0.97910 0.44922 1.00000
H12 H 0.56107 0.60339 0.58268 1.00000
H13 H 0.24117 0.90328 0.11771 1.00000
H14 H 0.83415 0.05038 0.31118 1.00000
H15 H 0.62430 0.71248 0.71194 1.00000
H16 H 0.19820 0.42654 0.85528 1.00000
H17 H 0.77200 0.78121 0.59582 1.00000
H18 H 0.68592 0.14939 0.42019 1.00000
H19 H 0.45106 0.31306 0.95308 1.00000
H20 H 0.16780 0.84077 0.97330 1.00000
H21 H 0.60501 0.42674 0.85558 1.00000
H22 H 0.42681 0.05031 0.31082 1.00000
H23 H 0.01382 0.73445 0.07643 1.00000
H24 H 0.03637 0.71277 0.71253 1.00000
