AcLa(PO4)2
Alexandria ALEXAlex-ID: agm004875338 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_325_spg164
LaPO4 AcPO4
2023-01-05 05:59:23.276782
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875338).
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
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# CIF generated by HEAS from Alexandria entry agm004875338
data_agm004875338
_cell_length_a 5.38176
_cell_length_b 5.38176
_cell_length_c 7.72949
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 193.87870
_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
Ac1 Ac 0.00000 0.00000 0.00000 1.00000
La1 La 0.00000 0.00000 0.50000 1.00000
P1 P 0.66667 0.33333 0.20592 1.00000
P2 P 0.33333 0.66667 0.79408 1.00000
O1 O 0.33333 0.66667 0.99267 1.00000
O2 O 0.35302 0.18097 0.27520 1.00000
O3 O 0.81903 0.17205 0.27520 1.00000
O4 O 0.66667 0.33333 0.00733 1.00000
O5 O 0.18097 0.82795 0.72480 1.00000
O6 O 0.64698 0.81903 0.72480 1.00000
O7 O 0.17205 0.35302 0.72480 1.00000
O8 O 0.82795 0.64698 0.27520 1.00000
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