CaNdCrO4
Alexandria ALEXAlex-ID: agm005222843 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_44_spg63
NdCrO3 CaO
2023-05-06 18:25:41.230385
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005222843).
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 agm005222843
data_agm005222843
_cell_length_a 6.56555
_cell_length_b 6.56555
_cell_length_c 5.61568
_cell_angle_alpha 89.59730
_cell_angle_beta 89.59730
_cell_angle_gamma 49.02184
_cell_volume 182.74918
_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 0.14297 0.14297 0.48758 1.00000
Ca2 Ca 0.85703 0.85703 0.51242 1.00000
Nd1 Nd 0.35763 0.35763 0.98030 1.00000
Nd2 Nd 0.64237 0.64237 0.01970 1.00000
Cr1 Cr 0.50000 0.50000 0.50000 1.00000
Cr2 Cr 0.00000 0.00000 0.00000 1.00000
O1 O 0.33029 0.33029 0.56829 1.00000
O2 O 0.66971 0.66971 0.43171 1.00000
O3 O 0.17000 0.17000 0.06292 1.00000
O4 O 0.83000 0.83000 0.93708 1.00000
O5 O 0.27694 0.76876 0.75523 1.00000
O6 O 0.23124 0.72306 0.24477 1.00000
O7 O 0.72306 0.23124 0.24477 1.00000
O8 O 0.76876 0.27694 0.75523 1.00000
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