KMo2P3O13
Alexandria ALEXAlex-ID: agm003245652 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D13_5_spg15
KMo2P3O13
2022-01-01 08:42:05.458830
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003245652).
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 agm003245652
data_agm003245652
_cell_length_a 9.03691
_cell_length_b 9.03691
_cell_length_c 9.06109
_cell_angle_alpha 69.11268
_cell_angle_beta 69.11268
_cell_angle_gamma 105.75797
_cell_volume 574.60691
_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 0.50000 0.00000 0.00000 1.00000
K2 K 0.00000 0.50000 0.50000 1.00000
Mo1 Mo 0.15993 0.32695 0.83359 1.00000
Mo2 Mo 0.32695 0.15993 0.33359 1.00000
Mo3 Mo 0.67305 0.84007 0.66641 1.00000
Mo4 Mo 0.84007 0.67305 0.16641 1.00000
P1 P 0.98755 0.01245 0.75000 1.00000
P2 P 0.65263 0.23976 0.43539 1.00000
P3 P 0.23976 0.65263 0.93539 1.00000
P4 P 0.76024 0.34737 0.06461 1.00000
P5 P 0.01245 0.98755 0.25000 1.00000
P6 P 0.34737 0.76024 0.56461 1.00000
O1 O 0.99446 0.89645 0.91705 1.00000
O2 O 0.94436 0.79290 0.28737 1.00000
O3 O 0.80274 0.53622 0.03405 1.00000
O4 O 0.79290 0.94436 0.78737 1.00000
O5 O 0.10573 0.65735 0.08909 1.00000
O6 O 0.35111 0.30647 0.76994 1.00000
O7 O 0.43102 0.75100 0.89628 1.00000
O8 O 0.00554 0.10355 0.08295 1.00000
O9 O 0.30647 0.35111 0.26994 1.00000
O10 O 0.64889 0.69353 0.23006 1.00000
O11 O 0.10355 0.00554 0.58295 1.00000
O12 O 0.65735 0.10573 0.58909 1.00000
O13 O 0.56898 0.24900 0.10372 1.00000
O14 O 0.05564 0.20710 0.71263 1.00000
O15 O 0.24900 0.56898 0.60372 1.00000
O16 O 0.20710 0.05564 0.21263 1.00000
O17 O 0.53622 0.80274 0.53405 1.00000
O18 O 0.89427 0.34265 0.91091 1.00000
O19 O 0.89645 0.99446 0.41705 1.00000
O20 O 0.46378 0.19726 0.46595 1.00000
O21 O 0.34265 0.89427 0.41091 1.00000
O22 O 0.19726 0.46378 0.96595 1.00000
O23 O 0.76188 0.23812 0.25000 1.00000
O24 O 0.75100 0.43102 0.39628 1.00000
O25 O 0.69353 0.64889 0.73006 1.00000
O26 O 0.23812 0.76188 0.75000 1.00000
