Sr2U3NbV3O15
Alexandria ALEXAlex-ID: agm010832047 · 空间群: P3c1 (#158)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D3E15_1_spg158
Sr2NbVO6 UO2 V2O3
2024-05-31 11:43:00.365089
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010832047).
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 agm010832047
data_agm010832047
_cell_length_a 5.67706
_cell_length_b 5.67706
_cell_length_c 22.63811
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 631.85521
_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
Sr1 Sr 0.33333 0.66667 0.02289 1.00000
Sr2 Sr 0.33333 0.66667 0.52289 1.00000
Sr3 Sr 0.66667 0.33333 0.96518 1.00000
Sr4 Sr 0.66667 0.33333 0.46518 1.00000
U1 U 0.66667 0.33333 0.12283 1.00000
U2 U 0.66667 0.33333 0.62283 1.00000
U3 U 0.33333 0.66667 0.84058 1.00000
U4 U 0.33333 0.66667 0.34058 1.00000
U5 U 0.00000 0.00000 0.24724 1.00000
U6 U 0.00000 0.00000 0.74724 1.00000
Nb1 Nb 0.00000 0.00000 0.90313 1.00000
Nb2 Nb 0.00000 0.00000 0.40313 1.00000
V1 V 0.33333 0.66667 0.20074 1.00000
V2 V 0.33333 0.66667 0.70074 1.00000
V3 V 0.66667 0.33333 0.79739 1.00000
V4 V 0.66667 0.33333 0.29739 1.00000
V5 V 0.00000 0.00000 0.10543 1.00000
V6 V 0.00000 0.00000 0.60543 1.00000
O1 O 0.28437 0.98809 0.16363 1.00000
O2 O 0.70372 0.71563 0.16363 1.00000
O3 O 0.01191 0.29628 0.16363 1.00000
O4 O 0.28437 0.29628 0.66363 1.00000
O5 O 0.01191 0.71563 0.66363 1.00000
O6 O 0.70372 0.98809 0.66363 1.00000
O7 O 0.74121 0.04581 0.84084 1.00000
O8 O 0.30459 0.25879 0.84084 1.00000
O9 O 0.95419 0.69541 0.84084 1.00000
O10 O 0.74121 0.69541 0.34084 1.00000
O11 O 0.95419 0.25879 0.34084 1.00000
O12 O 0.30459 0.04581 0.34084 1.00000
O13 O 0.65949 0.74354 0.93775 1.00000
O14 O 0.08405 0.34051 0.93775 1.00000
O15 O 0.25646 0.91595 0.93775 1.00000
O16 O 0.65949 0.91595 0.43775 1.00000
O17 O 0.25646 0.34051 0.43775 1.00000
O18 O 0.08405 0.74354 0.43775 1.00000
O19 O 0.35162 0.27400 0.06288 1.00000
O20 O 0.92239 0.64838 0.06288 1.00000
O21 O 0.72600 0.07761 0.06288 1.00000
O22 O 0.35162 0.07761 0.56288 1.00000
O23 O 0.72600 0.64838 0.56288 1.00000
O24 O 0.92239 0.27400 0.56288 1.00000
O25 O 0.59760 0.96325 0.25977 1.00000
O26 O 0.36565 0.40240 0.25977 1.00000
O27 O 0.03675 0.63435 0.25977 1.00000
O28 O 0.59760 0.63435 0.75977 1.00000
O29 O 0.03675 0.40240 0.75977 1.00000
O30 O 0.36565 0.96325 0.75977 1.00000
