Nd(PO5)2
Alexandria ALEXAlex-ID: agm005289855 · 空间群: Pnna (#52)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C10_44_spg52
Nd2P4O13 O2
2022-12-16 09:53:42.671566
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005289855).
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 agm005289855
data_agm005289855
_cell_length_a 6.81752
_cell_length_b 10.93057
_cell_length_c 13.07719
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 974.50369
_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
Nd1 Nd 0.25000 0.24203 0.25000 1.00000
Nd2 Nd 0.75000 0.75797 0.75000 1.00000
Nd3 Nd 0.25000 0.25797 0.75000 1.00000
Nd4 Nd 0.75000 0.74203 0.25000 1.00000
P1 P 0.01168 0.49547 0.09074 1.00000
P2 P 0.98832 0.50453 0.90926 1.00000
P3 P 0.01168 0.00453 0.90926 1.00000
P4 P 0.48832 0.00453 0.59074 1.00000
P5 P 0.98832 0.99547 0.09074 1.00000
P6 P 0.51168 0.99547 0.40926 1.00000
P7 P 0.48832 0.49547 0.40926 1.00000
P8 P 0.51168 0.50453 0.59074 1.00000
O1 O 0.13684 0.56032 0.99734 1.00000
O2 O 0.86316 0.43968 0.00266 1.00000
O3 O 0.13684 0.93968 0.00266 1.00000
O4 O 0.36316 0.93968 0.49734 1.00000
O5 O 0.86316 0.06032 0.99734 1.00000
O6 O 0.63684 0.06032 0.50266 1.00000
O7 O 0.36316 0.56032 0.50266 1.00000
O8 O 0.63684 0.43968 0.49734 1.00000
O9 O 0.08815 0.08761 0.15755 1.00000
O10 O 0.91185 0.91239 0.84245 1.00000
O11 O 0.08815 0.41239 0.84245 1.00000
O12 O 0.41185 0.41239 0.65755 1.00000
O13 O 0.91185 0.58761 0.15755 1.00000
O14 O 0.58815 0.58761 0.34245 1.00000
O15 O 0.41185 0.08761 0.34245 1.00000
O16 O 0.58815 0.91239 0.65755 1.00000
O17 O 0.59170 0.26619 0.17313 1.00000
O18 O 0.40830 0.73381 0.82687 1.00000
O19 O 0.59170 0.23381 0.82687 1.00000
O20 O 0.90830 0.23381 0.67313 1.00000
O21 O 0.40830 0.76619 0.17313 1.00000
O22 O 0.09170 0.76619 0.32687 1.00000
O23 O 0.90830 0.26619 0.32687 1.00000
O24 O 0.09170 0.73381 0.67313 1.00000
O25 O 0.48143 0.22777 0.09956 1.00000
O26 O 0.51857 0.77223 0.90044 1.00000
O27 O 0.48143 0.27223 0.90044 1.00000
O28 O 0.01857 0.27223 0.59956 1.00000
O29 O 0.51857 0.72777 0.09956 1.00000
O30 O 0.98143 0.72777 0.40044 1.00000
O31 O 0.01857 0.22777 0.40044 1.00000
O32 O 0.98143 0.77223 0.59956 1.00000
O33 O 0.12758 0.39750 0.14301 1.00000
O34 O 0.87242 0.60250 0.85699 1.00000
O35 O 0.12758 0.10250 0.85699 1.00000
O36 O 0.37242 0.10250 0.64301 1.00000
O37 O 0.87242 0.89750 0.14301 1.00000
O38 O 0.62758 0.89750 0.35699 1.00000
O39 O 0.37242 0.39750 0.35699 1.00000
O40 O 0.62758 0.60250 0.64301 1.00000
