YCr2O8
Alexandria ALEXAlex-ID: agm005929072 · 空间群: I4/mmm (#139)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_790_spg139
Cr5O12 Y2Cr3O12 YO8
2023-09-28 04:12:15
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005929072).
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 agm005929072
data_agm005929072
_cell_length_a 4.68954
_cell_length_b 4.68955
_cell_length_c 6.60498
_cell_angle_alpha 110.79426
_cell_angle_beta 110.79627
_cell_angle_gamma 89.99419
_cell_volume 125.62159
_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
Y1 Y 0.49997 0.49997 1.00000 1.00000
Cr1 Cr 0.74998 0.25000 0.50000 1.00000
Cr2 Cr 0.25004 0.75002 0.50000 1.00000
O1 O 0.89491 0.39543 0.29028 1.00000
O2 O 0.10508 0.60457 0.70972 1.00000
O3 O 0.60451 0.10514 0.70971 1.00000
O4 O 0.10509 0.10511 0.70971 1.00000
O5 O 0.39550 0.89487 0.29029 1.00000
O6 O 0.89490 0.89486 0.29024 1.00000
O7 O 0.39549 0.39546 0.29031 1.00000
O8 O 0.60453 0.60457 0.70974 1.00000
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