SrNdNbCrO6
Alexandria ALEXAlex-ID: agm011306199 · 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
ABCDE6_16_spg8
Sr2NbCrO6 Nd3NbO7 NdCrO3 NdNbO4 Cr
2025-01-15 20:18:48
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011306199).
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 agm011306199
data_agm011306199
_cell_length_a 5.81816
_cell_length_b 5.86837
_cell_length_c 5.83033
_cell_angle_alpha 86.35190
_cell_angle_beta 122.10418
_cell_angle_gamma 122.15080
_cell_volume 135.93579
_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
Sr1 Sr 0.50085 0.23588 0.76485 1.00000
Nd1 Nd 0.44905 0.72623 0.21958 1.00000
Nb1 Nb 0.99797 0.49610 0.49944 1.00000
Cr1 Cr 0.99691 0.99574 0.00579 1.00000
O1 O 0.00781 0.69591 0.19885 1.00000
O2 O 0.49478 0.80119 0.82662 1.00000
O3 O 0.89694 0.73796 0.60016 1.00000
O4 O 0.13749 0.32519 0.36584 1.00000
O5 O 0.51008 0.17857 0.21402 1.00000
O6 O 0.00813 0.30722 0.80486 1.00000
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