Dy2TiNiO6
Alexandria ALEXAlex-ID: agm002299892 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1_spg225
Dy2TiO5 NiO
2018-10-18 20:10:16
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002299892).
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 agm002299892
data_agm002299892
_cell_length_a 5.58818
_cell_length_b 5.58821
_cell_length_c 5.58820
_cell_angle_alpha 58.60785
_cell_angle_beta 58.60777
_cell_angle_gamma 58.60735
_cell_volume 119.46789
_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
Ni1 Ni 0.49717 0.49717 0.49717 1.00000
Ti1 Ti 0.99684 0.99683 0.99683 1.00000
O1 O 0.35207 0.78728 0.13925 1.00000
O2 O 0.78727 0.13925 0.35207 1.00000
O3 O 0.13925 0.35206 0.78728 1.00000
O4 O 0.66179 0.26444 0.86119 1.00000
O5 O 0.86119 0.66179 0.26445 1.00000
O6 O 0.26444 0.86118 0.66180 1.00000
Dy1 Dy 0.72109 0.72109 0.72109 1.00000
Dy2 Dy 0.21886 0.21886 0.21887 1.00000
