Ca2CrO8
Alexandria ALEXAlex-ID: agm005508564 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C8_238_spg8
CaO8 CaCrO4 CaO
2023-03-16 08:30:47.770728
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005508564).
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 agm005508564
data_agm005508564
_cell_length_a 5.73596
_cell_length_b 5.73596
_cell_length_c 4.87599
_cell_angle_alpha 81.10155
_cell_angle_beta 81.10155
_cell_angle_gamma 84.80375
_cell_volume 156.22233
_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 0.44067 0.94849 0.91814 1.00000
Ca2 Ca 0.94849 0.44067 0.91814 1.00000
Cr1 Cr 0.83435 0.83435 0.30593 1.00000
O1 O 0.74837 0.10313 0.16311 1.00000
O2 O 0.10313 0.74837 0.16311 1.00000
O3 O 0.80925 0.80925 0.65558 1.00000
O4 O 0.65488 0.65488 0.21853 1.00000
O5 O 0.19808 0.19808 0.30048 1.00000
O6 O 0.54233 0.36887 0.78554 1.00000
O7 O 0.36887 0.54233 0.78554 1.00000
O8 O 0.17097 0.17097 0.58140 1.00000
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