Ca5Nd3Zr5Cr3O24
Alexandria ALEXAlex-ID: agm010673753 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C5D5E24_1_spg1
CaZrO3 NdCrO3
2025-03-12 06:10:09
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010673753).
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 agm010673753
data_agm010673753
_cell_length_a 5.57232
_cell_length_b 5.76625
_cell_length_c 16.02182
_cell_angle_alpha 89.81645
_cell_angle_beta 89.87361
_cell_angle_gamma 89.99893
_cell_volume 514.79971
_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 0.98730 0.04283 0.38413 1.00000
Ca2 Ca 0.99030 0.04934 0.86129 1.00000
Ca3 Ca 0.51101 0.55551 0.38410 1.00000
Ca4 Ca 0.48403 0.45041 0.12642 1.00000
Ca5 Ca 0.01434 0.95259 0.12781 1.00000
Nd1 Nd 0.51323 0.55812 0.86323 1.00000
Nd2 Nd 0.48953 0.43524 0.62904 1.00000
Nd3 Nd 0.01289 0.94294 0.63081 1.00000
Zr1 Zr 0.99936 0.49991 0.99783 1.00000
Zr2 Zr 0.99666 0.50234 0.25051 1.00000
Zr3 Zr 0.99768 0.49573 0.49984 1.00000
Zr4 Zr 0.49882 0.00409 0.25501 1.00000
Zr5 Zr 0.50230 0.00377 0.99846 1.00000
Cr1 Cr 0.00089 0.49501 0.74974 1.00000
Cr2 Cr 0.50066 0.99751 0.74836 1.00000
Cr3 Cr 0.49805 0.99501 0.50261 1.00000
O1 O 0.88987 0.54811 0.12345 1.00000
O2 O 0.90949 0.52482 0.62896 1.00000
O3 O 0.81165 0.81244 0.28047 1.00000
O4 O 0.79463 0.79715 0.48032 1.00000
O5 O 0.79575 0.79080 0.77053 1.00000
O6 O 0.80203 0.80037 0.96346 1.00000
O7 O 0.69982 0.29615 0.76859 1.00000
O8 O 0.68690 0.31499 0.28023 1.00000
O9 O 0.69377 0.29132 0.48119 1.00000
O10 O 0.68783 0.30981 0.96740 1.00000
O11 O 0.61007 0.04566 0.12407 1.00000
O12 O 0.59906 0.02740 0.62607 1.00000
O13 O 0.40321 0.96757 0.86962 1.00000
O14 O 0.39857 0.96010 0.38001 1.00000
O15 O 0.31121 0.69272 0.02189 1.00000
O16 O 0.30029 0.70838 0.22013 1.00000
O17 O 0.29947 0.70642 0.53081 1.00000
O18 O 0.29701 0.70154 0.72522 1.00000
O19 O 0.19131 0.19615 0.02714 1.00000
O20 O 0.19789 0.20707 0.22012 1.00000
O21 O 0.20918 0.19783 0.53158 1.00000
O22 O 0.20871 0.20516 0.72294 1.00000
O23 O 0.10703 0.45604 0.37639 1.00000
O24 O 0.09817 0.46164 0.87020 1.00000
