UAsC2N2(O2F)2
Alexandria ALEXAlex-ID: agm005279078 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D2E2F4_2_spg70
UO2F UOF3 AsN CO2 N2 C
2024-10-20 13:53:06
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005279078).
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 agm005279078
data_agm005279078
_cell_length_a 8.11711
_cell_length_b 9.79059
_cell_length_c 10.93218
_cell_angle_alpha 81.14722
_cell_angle_beta 68.20737
_cell_angle_gamma 65.50987
_cell_volume 734.12761
_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
U1 U 0.96052 0.07896 0.75000 1.00000
U2 U 0.28948 0.42104 0.75000 1.00000
U3 U 0.03948 0.92104 0.25000 1.00000
U4 U 0.71052 0.57896 0.25000 1.00000
As1 As 0.99907 0.25000 0.00187 1.00000
As2 As 0.75093 0.25000 0.49813 1.00000
As3 As 0.00093 0.75000 0.99813 1.00000
As4 As 0.24907 0.75000 0.50187 1.00000
C1 C 0.55986 0.75001 0.67437 1.00000
C2 C 0.48424 0.74999 0.82563 1.00000
C3 C 0.69013 0.75001 0.82563 1.00000
C4 C 0.76577 0.74999 0.67437 1.00000
C5 C 0.44014 0.24999 0.32563 1.00000
C6 C 0.51576 0.25001 0.17437 1.00000
C7 C 0.30987 0.24999 0.17437 1.00000
C8 C 0.23423 0.25001 0.32563 1.00000
N1 N 0.65714 0.84260 0.59200 1.00000
N2 N 0.59174 0.65740 0.90800 1.00000
N3 N 0.50026 0.84260 0.90800 1.00000
N4 N 0.75086 0.65740 0.59200 1.00000
N5 N 0.34286 0.15740 0.40800 1.00000
N6 N 0.40826 0.34260 0.09200 1.00000
N7 N 0.49974 0.15740 0.09200 1.00000
N8 N 0.24914 0.34260 0.40800 1.00000
O1 O 0.87473 0.40481 0.10299 1.00000
O2 O 0.88252 0.09519 0.39701 1.00000
O3 O 0.72046 0.40481 0.39701 1.00000
O4 O 0.02228 0.09519 0.10299 1.00000
O5 O 0.12527 0.59519 0.89701 1.00000
O6 O 0.11748 0.90481 0.60299 1.00000
O7 O 0.27954 0.59519 0.60299 1.00000
O8 O 0.97772 0.90481 0.89701 1.00000
O9 O 0.87607 0.23947 0.90739 1.00000
O10 O 0.52293 0.26053 0.59261 1.00000
O11 O 0.88447 0.23947 0.59261 1.00000
O12 O 0.21654 0.26053 0.90739 1.00000
O13 O 0.12393 0.76053 0.09261 1.00000
O14 O 0.47707 0.73947 0.40739 1.00000
O15 O 0.11553 0.76053 0.40739 1.00000
O16 O 0.78346 0.73947 0.09261 1.00000
F1 F 0.22718 0.07334 0.71874 1.00000
F2 F 0.51925 0.42666 0.78126 1.00000
F3 F 0.69948 0.07334 0.78126 1.00000
F4 F 0.05409 0.42666 0.71874 1.00000
F5 F 0.77282 0.92666 0.28126 1.00000
F6 F 0.48075 0.57334 0.21874 1.00000
F7 F 0.30052 0.92666 0.21874 1.00000
F8 F 0.94591 0.57334 0.28126 1.00000
