YTiTlO4
Alexandria ALEXAlex-ID: agm005048852 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD4_43_spg11
TiTl2O3 Y2TiO5
2022-07-16 09:26:00.423558
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005048852).
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 agm005048852
data_agm005048852
_cell_length_a 6.00836
_cell_length_b 6.05387
_cell_length_c 7.58538
_cell_angle_alpha 90.00000
_cell_angle_beta 107.31724
_cell_angle_gamma 90.00000
_cell_volume 263.40237
_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
Y1 Y 0.81352 0.75000 0.45073 1.00000
Y2 Y 0.18648 0.25000 0.54927 1.00000
Ti1 Ti 0.27793 0.75000 0.34597 1.00000
Ti2 Ti 0.72207 0.25000 0.65403 1.00000
Tl1 Tl 0.68690 0.75000 0.91590 1.00000
Tl2 Tl 0.31310 0.25000 0.08410 1.00000
O1 O 0.93349 0.47600 0.65975 1.00000
O2 O 0.06651 0.97600 0.34025 1.00000
O3 O 0.06651 0.52400 0.34025 1.00000
O4 O 0.93349 0.02400 0.65975 1.00000
O5 O 0.47995 0.75000 0.20554 1.00000
O6 O 0.52005 0.25000 0.79446 1.00000
O7 O 0.49127 0.75000 0.56820 1.00000
O8 O 0.50873 0.25000 0.43180 1.00000
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