Ba2YTlO5
Alexandria ALEXAlex-ID: agm005150159 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_216_spg36
BaY2O4 BaO Ba2Tl2O5
2023-01-25 22:36:00.224623
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005150159).
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 agm005150159
data_agm005150159
_cell_length_a 3.63178
_cell_length_b 7.71510
_cell_length_c 11.64461
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.61334
_cell_volume 317.11038
_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
Ba1 Ba 0.86039 0.72079 0.79021 1.00000
Ba2 Ba 0.11016 0.22032 0.69361 1.00000
Ba3 Ba 0.13961 0.27921 0.29021 1.00000
Ba4 Ba 0.88984 0.77968 0.19361 1.00000
Y1 Y 0.78165 0.56329 0.51031 1.00000
Y2 Y 0.21835 0.43671 0.01031 1.00000
Tl1 Tl 0.52237 0.04475 0.96330 1.00000
Tl2 Tl 0.47763 0.95525 0.46330 1.00000
O1 O 0.36727 0.73455 0.00076 1.00000
O2 O 0.69017 0.38034 0.88684 1.00000
O3 O 0.49420 0.98840 0.78267 1.00000
O4 O 0.27995 0.55990 0.63857 1.00000
O5 O 0.93902 0.87804 0.55769 1.00000
O6 O 0.63273 0.26545 0.50076 1.00000
O7 O 0.30983 0.61966 0.38684 1.00000
O8 O 0.50580 0.01160 0.28267 1.00000
O9 O 0.72005 0.44010 0.13857 1.00000
O10 O 0.06098 0.12196 0.05769 1.00000
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