Ba2CaTl
Alexandria ALEXAlex-ID: agm005661883 · 空间群: I-4 (#82)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_297_spg82
Ba4Tl Ba2Tl Ca8Tl3
2023-07-11 21:16:45.678782
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005661883).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005661883
data_agm005661883
_cell_length_a 7.54688
_cell_length_b 10.57504
_cell_length_c 10.57504
_cell_angle_alpha 82.68501
_cell_angle_beta 69.09465
_cell_angle_gamma 69.09465
_cell_volume 736.51977
_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 0.59098 0.28245 0.54688 1.00000
Ba2 Ba 0.21548 0.18358 0.91348 1.00000
Ba3 Ba 0.86215 0.54688 0.71755 1.00000
Ba4 Ba 0.12657 0.45312 0.28245 1.00000
Ba5 Ba 0.31254 0.81642 0.08652 1.00000
Ba6 Ba 0.42031 0.71755 0.45312 1.00000
Ba7 Ba 0.87104 0.91348 0.81642 1.00000
Ba8 Ba 0.60094 0.08652 0.18358 1.00000
Ca1 Ca 0.28700 0.55736 0.87764 1.00000
Ca2 Ca 0.83536 0.87764 0.44264 1.00000
Ca3 Ca 0.15564 0.12236 0.55736 1.00000
Ca4 Ca 0.72200 0.44264 0.12236 1.00000
Tl1 Tl 0.83548 0.71929 0.12491 1.00000
Tl2 Tl 0.44523 0.87509 0.71929 1.00000
Tl3 Tl 0.67968 0.28071 0.87509 1.00000
Tl4 Tl 0.03961 0.12491 0.28071 1.00000
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