NdV2O2
Alexandria ALEXAlex-ID: agm005259659 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_1174_spg141
NdVO3 Nd2O3 V
2023-05-08 08:30:41.784864
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259659).
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 agm005259659
data_agm005259659
_cell_length_a 7.89376
_cell_length_b 7.89376
_cell_length_c 7.89376
_cell_angle_alpha 111.36341
_cell_angle_beta 111.36341
_cell_angle_gamma 105.74973
_cell_volume 377.45513
_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 0.87500 0.12500 0.25000 1.00000
Nd2 Nd 0.87500 0.62500 0.75000 1.00000
Nd3 Nd 0.87500 0.12500 0.75000 1.00000
Nd4 Nd 0.37500 0.12500 0.25000 1.00000
V1 V 0.24606 0.06174 0.81568 1.00000
V2 V 0.24606 0.43038 0.18432 1.00000
V3 V 0.81174 0.49606 0.31568 1.00000
V4 V 0.50394 0.81962 0.31568 1.00000
V5 V 0.50394 0.18826 0.68432 1.00000
V6 V 0.18038 0.49606 0.68432 1.00000
V7 V 0.93826 0.75394 0.18432 1.00000
V8 V 0.56962 0.75394 0.81568 1.00000
O1 O 0.09644 0.74926 0.65282 1.00000
O2 O 0.09644 0.44362 0.34718 1.00000
O3 O 0.49926 0.34644 0.15282 1.00000
O4 O 0.65356 0.80638 0.15282 1.00000
O5 O 0.65356 0.50074 0.84718 1.00000
O6 O 0.19362 0.34644 0.84718 1.00000
O7 O 0.25074 0.90356 0.34718 1.00000
O8 O 0.55638 0.90356 0.65282 1.00000
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