NdAl2CrO6
Alexandria ALEXAlex-ID: agm058505757 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_13_spg15
Nd3Al3Cr2O12 Al2O3 Cr2O3
2025-01-01 00:03:00
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm058505757).
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 agm058505757
data_agm058505757
_cell_length_a 6.74141
_cell_length_b 6.74141
_cell_length_c 5.47130
_cell_angle_alpha 78.68523
_cell_angle_beta 101.31477
_cell_angle_gamma 97.01630
_cell_volume 238.17387
_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 0.68262 0.68262 0.75000 1.00000
Nd2 Nd 0.31738 0.31738 0.25000 1.00000
Al1 Al 0.38531 0.81001 0.21180 1.00000
Al2 Al 0.81001 0.38531 0.28820 1.00000
Al3 Al 0.61469 0.18999 0.78820 1.00000
Al4 Al 0.18999 0.61469 0.71180 1.00000
Cr1 Cr 0.08607 0.08607 0.75000 1.00000
Cr2 Cr 0.91393 0.91393 0.25000 1.00000
O1 O 0.19541 0.98461 0.12577 1.00000
O2 O 0.98461 0.19541 0.37423 1.00000
O3 O 0.80459 0.01539 0.87423 1.00000
O4 O 0.01539 0.80459 0.62577 1.00000
O5 O 0.63570 0.89423 0.33504 1.00000
O6 O 0.89423 0.63570 0.16496 1.00000
O7 O 0.36430 0.10577 0.66496 1.00000
O8 O 0.10577 0.36430 0.83504 1.00000
O9 O 0.33049 0.61623 0.47065 1.00000
O10 O 0.61623 0.33049 0.02935 1.00000
O11 O 0.66951 0.38377 0.52935 1.00000
O12 O 0.38377 0.66951 0.97065 1.00000
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