NdHfO14
Alexandria ALEXAlex-ID: agm005284189 · 空间群: Fd-3m (#227)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC14_8_spg227
HfO4 NdO5 O2
2024-10-06 23:18:41
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005284189).
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 agm005284189
data_agm005284189
_cell_length_a 7.69455
_cell_length_b 7.69455
_cell_length_c 7.69455
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 322.13270
_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 0.00000 0.00000 0.00000 1.00000
Nd2 Nd 0.75000 0.75000 0.75000 1.00000
Hf1 Hf 0.50000 0.50000 0.50000 1.00000
Hf2 Hf 0.25000 0.25000 0.25000 1.00000
O1 O 0.87500 0.87500 0.87500 1.00000
O2 O 0.37500 0.87500 0.87500 1.00000
O3 O 0.87500 0.37500 0.87500 1.00000
O4 O 0.87500 0.87500 0.37500 1.00000
O5 O 0.50461 0.50461 0.18247 1.00000
O6 O 0.80831 0.18247 0.50461 1.00000
O7 O 0.18247 0.80831 0.50461 1.00000
O8 O 0.50461 0.18247 0.50461 1.00000
O9 O 0.94169 0.24539 0.56753 1.00000
O10 O 0.24539 0.24539 0.56753 1.00000
O11 O 0.50461 0.50461 0.80831 1.00000
O12 O 0.18247 0.50461 0.80831 1.00000
O13 O 0.24539 0.56753 0.24539 1.00000
O14 O 0.94169 0.56753 0.24539 1.00000
O15 O 0.80831 0.50461 0.18247 1.00000
O16 O 0.24539 0.94169 0.24539 1.00000
O17 O 0.56753 0.94169 0.24539 1.00000
O18 O 0.50461 0.80831 0.50461 1.00000
O19 O 0.56753 0.24539 0.94169 1.00000
O20 O 0.24539 0.24539 0.94169 1.00000
O21 O 0.18247 0.50461 0.50461 1.00000
O22 O 0.50461 0.18247 0.80831 1.00000
O23 O 0.80831 0.50461 0.50461 1.00000
O24 O 0.50461 0.80831 0.18247 1.00000
O25 O 0.24539 0.56753 0.94169 1.00000
O26 O 0.56753 0.24539 0.24539 1.00000
O27 O 0.24539 0.94169 0.56753 1.00000
O28 O 0.94169 0.24539 0.24539 1.00000
