Ba(Y2Tl)4
Alexandria ALEXAlex-ID: agm097298317 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C8_1212_spg8
Y5Tl3 Ba Y
2025-06-19 20:49:46
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097298317).
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 agm097298317
data_agm097298317
_cell_length_a 4.77403
_cell_length_b 10.30315
_cell_length_c 10.49679
_cell_angle_alpha 59.34232
_cell_angle_beta 90.00318
_cell_angle_gamma 103.39617
_cell_volume 427.73822
_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 0.62114 0.08904 0.99368 1.00000
Y1 Y 0.23736 0.32053 0.21379 1.00000
Y2 Y 0.86874 0.58329 0.24706 1.00000
Y3 Y 0.96186 0.77005 0.65306 1.00000
Y4 Y 0.61223 0.07056 0.50309 1.00000
Y5 Y 0.44404 0.73413 0.41286 1.00000
Y6 Y 0.23691 0.32034 0.54321 1.00000
Y7 Y 0.30156 0.44968 0.81392 1.00000
Y8 Y 0.44423 0.73417 0.92975 1.00000
Tl1 Tl 0.06588 0.97759 0.80086 1.00000
Tl2 Tl 0.82025 0.48647 0.99794 1.00000
Tl3 Tl 0.81973 0.48594 0.59327 1.00000
Tl4 Tl 0.06606 0.97821 0.29752 1.00000
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