ScP2NO8
Alexandria ALEXAlex-ID: agm005223995 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_2271_spg14
Sc(PO3)3 ScPO4 N2O NO2
2024-10-06 13:25:44
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005223995).
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 agm005223995
data_agm005223995
_cell_length_a 5.50606
_cell_length_b 8.24388
_cell_length_c 17.29794
_cell_angle_alpha 90.00000
_cell_angle_beta 90.20788
_cell_angle_gamma 90.00000
_cell_volume 785.17080
_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
Sc1 Sc 0.25070 0.48658 0.63835 1.00000
Sc2 Sc 0.74930 0.98658 0.86165 1.00000
Sc3 Sc 0.74930 0.51342 0.36165 1.00000
Sc4 Sc 0.25070 0.01342 0.13835 1.00000
P1 P 0.74642 0.67394 0.55046 1.00000
P2 P 0.25358 0.17394 0.94954 1.00000
P3 P 0.25358 0.32606 0.44954 1.00000
P4 P 0.74642 0.82606 0.05046 1.00000
P5 P 0.24312 0.74171 0.80432 1.00000
P6 P 0.75688 0.24171 0.69568 1.00000
P7 P 0.75688 0.25829 0.19568 1.00000
P8 P 0.24312 0.75829 0.30432 1.00000
N1 N 0.75277 0.96290 0.61481 1.00000
N2 N 0.24723 0.46290 0.88519 1.00000
N3 N 0.24723 0.03710 0.38519 1.00000
N4 N 0.75277 0.53710 0.11481 1.00000
O1 O 0.96935 0.63444 0.59715 1.00000
O2 O 0.03065 0.13444 0.90285 1.00000
O3 O 0.03065 0.36556 0.40285 1.00000
O4 O 0.96935 0.86556 0.09715 1.00000
O5 O 0.76049 0.64802 0.46465 1.00000
O6 O 0.23951 0.14802 0.03535 1.00000
O7 O 0.23951 0.35198 0.53535 1.00000
O8 O 0.76049 0.85198 0.96465 1.00000
O9 O 0.50471 0.64447 0.58811 1.00000
O10 O 0.49529 0.14447 0.91189 1.00000
O11 O 0.49529 0.35553 0.41189 1.00000
O12 O 0.50471 0.85553 0.08811 1.00000
O13 O 0.24350 0.39565 0.95251 1.00000
O14 O 0.75650 0.89565 0.54749 1.00000
O15 O 0.75650 0.60435 0.04749 1.00000
O16 O 0.24350 0.10435 0.45251 1.00000
O17 O 0.26074 0.61859 0.74107 1.00000
O18 O 0.73926 0.11859 0.75893 1.00000
O19 O 0.73926 0.38141 0.25893 1.00000
O20 O 0.26074 0.88141 0.24107 1.00000
O21 O 0.46714 0.83783 0.82213 1.00000
O22 O 0.53286 0.33783 0.67787 1.00000
O23 O 0.53286 0.16217 0.17787 1.00000
O24 O 0.46714 0.66217 0.32213 1.00000
O25 O 0.00281 0.82420 0.81449 1.00000
O26 O 0.99719 0.32420 0.68551 1.00000
O27 O 0.99719 0.17580 0.18551 1.00000
O28 O 0.00281 0.67580 0.31449 1.00000
O29 O 0.23959 0.61618 0.89373 1.00000
O30 O 0.76041 0.11618 0.60627 1.00000
O31 O 0.76041 0.38382 0.10627 1.00000
O32 O 0.23959 0.88382 0.39373 1.00000
