CaYCrRhO6
Alexandria ALEXAlex-ID: agm011331202 · 空间群: Pc (#7)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCDE6_4_spg7
Y2Rh2O7 CaCr2O4 CaRhO3 Y2O3
2024-04-23 10:01:46.393641
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011331202).
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 agm011331202
data_agm011331202
_cell_length_a 5.63342
_cell_length_b 5.34649
_cell_length_c 9.34012
_cell_angle_alpha 55.41876
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 231.61309
_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 0.18876 0.76554 0.75002 1.00000
Ca2 Ca 0.81124 0.76554 0.25002 1.00000
Y1 Y 0.68025 0.22877 0.74995 1.00000
Y2 Y 0.31975 0.22877 0.24995 1.00000
Cr1 Cr 0.24609 0.49974 0.49995 1.00000
Cr2 Cr 0.75391 0.49974 0.99995 1.00000
Rh1 Rh 0.75309 0.99990 0.49999 1.00000
Rh2 Rh 0.24691 0.99990 0.99999 1.00000
O1 O 0.21479 0.63446 0.25117 1.00000
O2 O 0.78521 0.63446 0.75117 1.00000
O3 O 0.94124 0.86566 0.94525 1.00000
O4 O 0.05876 0.86566 0.44525 1.00000
O5 O 0.94604 0.25604 0.55630 1.00000
O6 O 0.05396 0.25604 0.05630 1.00000
O7 O 0.45600 0.75302 0.94469 1.00000
O8 O 0.54400 0.75302 0.44469 1.00000
O9 O 0.45171 0.14512 0.55348 1.00000
O10 O 0.54829 0.14512 0.05348 1.00000
O11 O 0.70939 0.35178 0.24917 1.00000
O12 O 0.29061 0.35178 0.74917 1.00000
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