Ca3YSc2(NiO6)2
Alexandria ALEXAlex-ID: agm010794480 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D3E12_32_spg1
YO2 CaSc2O4 CaO8 CaO NiO
2024-07-11 11:56:46.009803
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010794480).
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
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# CIF generated by HEAS from Alexandria entry agm010794480
data_agm010794480
_cell_length_a 5.38948
_cell_length_b 5.53290
_cell_length_c 7.67194
_cell_angle_alpha 90.20567
_cell_angle_beta 90.38223
_cell_angle_gamma 90.11398
_cell_volume 228.76608
_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
Ca1 Ca 0.48490 0.45059 0.24925 1.00000
Ca2 Ca 0.01221 0.95294 0.24858 1.00000
Ca3 Ca 0.51176 0.55011 0.75003 1.00000
Y1 Y 0.98693 0.05919 0.74955 1.00000
Sc1 Sc 0.99894 0.50569 0.49465 1.00000
Sc2 Sc 0.50074 0.99616 0.00410 1.00000
Ni1 Ni 0.00104 0.50131 0.99762 1.00000
Ni2 Ni 0.49884 0.99980 0.50315 1.00000
O1 O 0.69974 0.27259 0.55357 1.00000
O2 O 0.81418 0.78599 0.94865 1.00000
O3 O 0.28323 0.69431 0.04048 1.00000
O4 O 0.21444 0.19329 0.46542 1.00000
O5 O 0.30946 0.72091 0.45523 1.00000
O6 O 0.18965 0.21783 0.03802 1.00000
O7 O 0.72558 0.29604 0.95066 1.00000
O8 O 0.78428 0.80776 0.55023 1.00000
O9 O 0.58151 0.02541 0.26658 1.00000
O10 O 0.91493 0.52502 0.23455 1.00000
O11 O 0.40328 0.97486 0.73875 1.00000
O12 O 0.08435 0.47020 0.76093 1.00000
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