K3In2P3
Alexandria ALEXAlex-ID: agm009985342 · 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
A2B3C3_119_spg63
K3InP2 K2P3 KInP
2024-03-31 16:13:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm009985342).
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}
}
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# CIF generated by HEAS from Alexandria entry agm009985342
data_agm009985342
_cell_length_a 6.37609
_cell_length_b 6.37609
_cell_length_c 14.97542
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 131.68380
_cell_volume 454.68232
_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 0.07445 0.92555 0.87830 1.00000
K2 K 0.92555 0.07445 0.37830 1.00000
K3 K 0.07445 0.92555 0.62170 1.00000
K4 K 0.92555 0.07445 0.12170 1.00000
K5 K 0.38108 0.61892 0.75000 1.00000
K6 K 0.61892 0.38108 0.25000 1.00000
In1 In 0.22200 0.77800 0.41617 1.00000
In2 In 0.77800 0.22200 0.91617 1.00000
In3 In 0.22200 0.77800 0.08383 1.00000
In4 In 0.77800 0.22200 0.58383 1.00000
P1 P 0.41298 0.58702 0.97196 1.00000
P2 P 0.58702 0.41298 0.47196 1.00000
P3 P 0.41298 0.58702 0.52804 1.00000
P4 P 0.58702 0.41298 0.02804 1.00000
P5 P 0.69300 0.30700 0.75000 1.00000
P6 P 0.30700 0.69300 0.25000 1.00000
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