TaNiO4
Alexandria ALEXAlex-ID: agm002173607 · 空间群: I4_1md (#109)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_22_spg109
NiO8 Ta2Ni4O9 Ta2NiO6
2018-06-15 15:04:56
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002173607).
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}
}
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# CIF generated by HEAS from Alexandria entry agm002173607
data_agm002173607
_cell_length_a 5.59647
_cell_length_b 5.59647
_cell_length_c 5.59598
_cell_angle_alpha 106.49112
_cell_angle_beta 106.49112
_cell_angle_gamma 115.61597
_cell_volume 133.73914
_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 0.25045 0.75046 0.50000 1.00000
Ni2 Ni 0.50046 0.50045 0.00000 1.00000
O1 O 0.93826 0.74859 0.18982 1.00000
O2 O 0.44998 0.25217 0.19789 1.00000
O3 O 0.00208 0.30433 0.30208 1.00000
O4 O 0.49846 0.80874 0.31022 1.00000
O5 O 0.00217 0.69998 0.69789 1.00000
O6 O 0.49859 0.18826 0.68982 1.00000
O7 O 0.05433 0.25208 0.80208 1.00000
O8 O 0.55874 0.74846 0.81022 1.00000
Ta1 Ta 0.74825 0.24823 0.49999 1.00000
Ta2 Ta 0.99823 0.99825 0.99999 1.00000
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