Lu(PO3)3
Alexandria ALEXAlex-ID: agm005234480 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C9_41_spg11
Lu(PO3)3
2022-12-16 14:42:25.878967
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005234480).
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 agm005234480
data_agm005234480
_cell_length_a 9.71204
_cell_length_b 6.98803
_cell_length_c 10.93700
_cell_angle_alpha 88.05108
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 741.84297
_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
Lu1 Lu 0.25000 0.80931 0.01998 1.00000
Lu2 Lu 0.25000 0.67978 0.53882 1.00000
Lu3 Lu 0.75000 0.32022 0.46118 1.00000
Lu4 Lu 0.75000 0.19069 0.98002 1.00000
P1 P 0.46444 0.82225 0.28446 1.00000
P2 P 0.03556 0.82225 0.28446 1.00000
P3 P 0.75000 0.80694 0.37627 1.00000
P4 P 0.48756 0.76806 0.76938 1.00000
P5 P 0.01244 0.76806 0.76938 1.00000
P6 P 0.75000 0.67921 0.89989 1.00000
P7 P 0.25000 0.32079 0.10011 1.00000
P8 P 0.98756 0.23194 0.23062 1.00000
P9 P 0.51244 0.23194 0.23062 1.00000
P10 P 0.25000 0.19306 0.62373 1.00000
P11 P 0.96444 0.17775 0.71554 1.00000
P12 P 0.53556 0.17775 0.71554 1.00000
O1 O 0.25000 0.99627 0.57286 1.00000
O2 O 0.94991 0.95137 0.69516 1.00000
O3 O 0.55009 0.95137 0.69516 1.00000
O4 O 0.75000 0.87755 0.94829 1.00000
O5 O 0.08820 0.82883 0.88140 1.00000
O6 O 0.41180 0.82883 0.88140 1.00000
O7 O 0.87301 0.78742 0.27807 1.00000
O8 O 0.62699 0.78742 0.27807 1.00000
O9 O 0.09262 0.77600 0.16189 1.00000
O10 O 0.40738 0.77600 0.16189 1.00000
O11 O 0.40453 0.72584 0.39675 1.00000
O12 O 0.09547 0.72584 0.39675 1.00000
O13 O 0.87625 0.65177 0.80579 1.00000
O14 O 0.62375 0.65177 0.80579 1.00000
O15 O 0.41081 0.65217 0.67903 1.00000
O16 O 0.08919 0.65217 0.67903 1.00000
O17 O 0.75000 0.63570 0.46311 1.00000
O18 O 0.75000 0.50833 0.98650 1.00000
O19 O 0.25000 0.49167 0.01350 1.00000
O20 O 0.25000 0.36430 0.53689 1.00000
O21 O 0.91081 0.34783 0.32097 1.00000
O22 O 0.58919 0.34783 0.32097 1.00000
O23 O 0.37625 0.34823 0.19421 1.00000
O24 O 0.12375 0.34823 0.19421 1.00000
O25 O 0.90453 0.27416 0.60325 1.00000
O26 O 0.59547 0.27416 0.60325 1.00000
O27 O 0.90738 0.22400 0.83811 1.00000
O28 O 0.59262 0.22400 0.83811 1.00000
O29 O 0.37301 0.21258 0.72193 1.00000
O30 O 0.12699 0.21258 0.72193 1.00000
O31 O 0.91180 0.17117 0.11860 1.00000
O32 O 0.58820 0.17117 0.11860 1.00000
O33 O 0.25000 0.12245 0.05171 1.00000
O34 O 0.44991 0.04863 0.30484 1.00000
O35 O 0.05009 0.04863 0.30484 1.00000
O36 O 0.75000 0.00373 0.42714 1.00000
