Ca3NdV4O12
Alexandria ALEXAlex-ID: agm010858703 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C4D12_7_spg6
CaVO3 NdVO3
2024-04-07 22:53:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010858703).
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 agm010858703
data_agm010858703
_cell_length_a 5.42173
_cell_length_b 5.51866
_cell_length_c 7.71021
_cell_angle_alpha 89.77938
_cell_angle_beta 89.92697
_cell_angle_gamma 89.31049
_cell_volume 230.67595
_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
Ca1 Ca 0.48991 0.54548 0.75006 1.00000
Ca2 Ca 0.00903 0.03901 0.75059 1.00000
Ca3 Ca 0.51000 0.45603 0.25056 1.00000
Nd1 Nd 0.98807 0.95801 0.25012 1.00000
V1 V 0.99887 0.49984 0.50454 1.00000
V2 V 0.49714 0.00115 0.99607 1.00000
V3 V 0.00039 0.49823 0.99766 1.00000
V4 V 0.49697 0.00291 0.50439 1.00000
O1 O 0.70613 0.71866 0.45420 1.00000
O2 O 0.79191 0.21018 0.03930 1.00000
O3 O 0.30130 0.27886 0.95475 1.00000
O4 O 0.20646 0.79237 0.53926 1.00000
O5 O 0.29936 0.28478 0.54235 1.00000
O6 O 0.20653 0.79020 0.96134 1.00000
O7 O 0.70321 0.72287 0.04783 1.00000
O8 O 0.79023 0.21136 0.45841 1.00000
O9 O 0.58742 0.96991 0.74786 1.00000
O10 O 0.92493 0.48086 0.73965 1.00000
O11 O 0.41646 0.02516 0.25152 1.00000
O12 O 0.07569 0.51415 0.25955 1.00000
获取直接链接