NaY3Ti3CrO12
Alexandria ALEXAlex-ID: agm010474728 · 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
NaYTi2O6 Y2TiO5 Cr2O3 Cr
2024-12-07 09:10:47.805921
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010474728).
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 agm010474728
data_agm010474728
_cell_length_a 5.34526
_cell_length_b 5.57833
_cell_length_c 7.69132
_cell_angle_alpha 89.97156
_cell_angle_beta 89.96999
_cell_angle_gamma 89.60758
_cell_volume 229.33153
_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 0.51007 0.45985 0.75298 1.00000
Y1 Y 0.98589 0.93452 0.75338 1.00000
Y2 Y 0.47964 0.56327 0.24724 1.00000
Y3 Y 0.01387 0.06263 0.24803 1.00000
Ti1 Ti 0.50321 0.00459 0.50362 1.00000
Ti2 Ti 0.99614 0.49612 0.50924 1.00000
Ti3 Ti 0.50513 0.00518 0.99343 1.00000
Cr1 Cr 0.99627 0.49776 0.99852 1.00000
O1 O 0.39997 0.03035 0.74964 1.00000
O2 O 0.08618 0.53538 0.74604 1.00000
O3 O 0.59769 0.96872 0.24992 1.00000
O4 O 0.88843 0.46407 0.25151 1.00000
O5 O 0.20228 0.79868 0.05444 1.00000
O6 O 0.29611 0.29269 0.43643 1.00000
O7 O 0.81553 0.18962 0.54433 1.00000
O8 O 0.70014 0.71484 0.95299 1.00000
O9 O 0.81361 0.18523 0.95677 1.00000
O10 O 0.70735 0.71162 0.54266 1.00000
O11 O 0.20329 0.79494 0.44520 1.00000
O12 O 0.29919 0.28994 0.06364 1.00000
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