NaNdTaFeO6F
Alexandria ALEXAlex-ID: agm010400331 · 空间群: P4_122 (#91)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCDEF6_1_spg91
Fe2O3 NaTaO3 NaNdF4 NaO4 NdTaO4 NaF
2024-05-31 21:14:12.818775
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010400331).
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 agm010400331
data_agm010400331
_cell_length_a 7.34171
_cell_length_b 7.34171
_cell_length_c 10.43834
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 562.63428
_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
Na1 Na 0.50000 0.72579 0.00000 1.00000
Na2 Na 0.50000 0.27421 0.50000 1.00000
Na3 Na 0.72579 0.50000 0.75000 1.00000
Na4 Na 0.27421 0.50000 0.25000 1.00000
Nd1 Nd 0.00000 0.73073 0.00000 1.00000
Nd2 Nd 0.26927 0.00000 0.25000 1.00000
Nd3 Nd 0.00000 0.26927 0.50000 1.00000
Nd4 Nd 0.73073 0.00000 0.75000 1.00000
Ta1 Ta 0.50000 0.76031 0.50000 1.00000
Ta2 Ta 0.50000 0.23969 0.00000 1.00000
Ta3 Ta 0.76031 0.50000 0.25000 1.00000
Ta4 Ta 0.23969 0.50000 0.75000 1.00000
Fe1 Fe 0.00000 0.75945 0.50000 1.00000
Fe2 Fe 0.24055 0.00000 0.75000 1.00000
Fe3 Fe 0.75945 0.00000 0.25000 1.00000
Fe4 Fe 0.00000 0.24055 0.00000 1.00000
O1 O 0.55342 0.95141 0.36943 1.00000
O2 O 0.96422 0.96422 0.37500 1.00000
O3 O 0.04859 0.44658 0.88057 1.00000
O4 O 0.03578 0.03578 0.87500 1.00000
O5 O 0.03578 0.96422 0.62500 1.00000
O6 O 0.24912 0.22567 0.07277 1.00000
O7 O 0.24912 0.77433 0.42723 1.00000
O8 O 0.22567 0.24912 0.67723 1.00000
O9 O 0.44658 0.95141 0.63057 1.00000
O10 O 0.43398 0.43398 0.87500 1.00000
O11 O 0.44658 0.04859 0.86943 1.00000
O12 O 0.56602 0.56602 0.37500 1.00000
O13 O 0.56602 0.43398 0.12500 1.00000
O14 O 0.55342 0.04859 0.13057 1.00000
O15 O 0.75088 0.77433 0.57277 1.00000
O16 O 0.75088 0.22567 0.92723 1.00000
O17 O 0.77433 0.24912 0.32277 1.00000
O18 O 0.77433 0.75088 0.17723 1.00000
O19 O 0.95141 0.44658 0.11943 1.00000
O20 O 0.96422 0.03578 0.12500 1.00000
O21 O 0.95141 0.55342 0.38057 1.00000
O22 O 0.04859 0.55342 0.61943 1.00000
O23 O 0.22567 0.75088 0.82277 1.00000
O24 O 0.43398 0.56602 0.62500 1.00000
F1 F 0.26068 0.73932 0.12500 1.00000
F2 F 0.73932 0.26068 0.62500 1.00000
F3 F 0.73932 0.73932 0.87500 1.00000
F4 F 0.26068 0.26068 0.37500 1.00000
