NaDy3V3CrO12
Alexandria ALEXAlex-ID: agm010459601 · 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
ABC3D3E12_21_spg1
DyVO3 NaCrO2 DyVO4
2024-04-08 07:32:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010459601).
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 agm010459601
data_agm010459601
_cell_length_a 5.33228
_cell_length_b 5.57178
_cell_length_c 7.61124
_cell_angle_alpha 90.15717
_cell_angle_beta 89.48597
_cell_angle_gamma 90.11109
_cell_volume 226.12167
_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
Na1 Na 0.48984 0.54302 0.75065 1.00000
Dy1 Dy 0.02373 0.06600 0.75355 1.00000
Dy2 Dy 0.51751 0.43389 0.24835 1.00000
Dy3 Dy 0.98362 0.93762 0.24726 1.00000
V1 V 0.49768 0.99515 0.50141 1.00000
V2 V 1.00000 0.50370 0.50903 1.00000
V3 V 0.49750 0.99407 0.99192 1.00000
Cr1 Cr 0.00287 0.50211 0.99929 1.00000
O1 O 0.60690 0.96879 0.76140 1.00000
O2 O 0.91544 0.46708 0.74328 1.00000
O3 O 0.40071 0.03015 0.24093 1.00000
O4 O 0.10705 0.53412 0.25421 1.00000
O5 O 0.79846 0.20223 0.05455 1.00000
O6 O 0.70669 0.70321 0.43873 1.00000
O7 O 0.17840 0.81089 0.54316 1.00000
O8 O 0.29727 0.28773 0.95186 1.00000
O9 O 0.18338 0.81489 0.95739 1.00000
O10 O 0.29123 0.29138 0.54345 1.00000
O11 O 0.79913 0.20730 0.44302 1.00000
O12 O 0.70259 0.70667 0.06657 1.00000
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