Sr6CaTl5
Alexandria ALEXAlex-ID: agm006134064 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C6_53_spg71
Sr2Tl SrCaTl SrTl
2023-08-20 22:41:53.798012
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006134064).
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 agm006134064
data_agm006134064
_cell_length_a 5.80652
_cell_length_b 8.44065
_cell_length_c 10.13172
_cell_angle_alpha 114.61702
_cell_angle_beta 106.65203
_cell_angle_gamma 89.99899
_cell_volume 428.42086
_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
Sr1 Sr 0.82535 0.56622 0.65071 1.00000
Sr2 Sr 0.82535 0.08448 0.65071 1.00000
Sr3 Sr 0.50000 0.72669 1.00000 1.00000
Sr4 Sr 0.50000 0.27331 0.00000 1.00000
Sr5 Sr 0.17465 0.91552 0.34929 1.00000
Sr6 Sr 0.17465 0.43378 0.34929 1.00000
Ca1 Ca 0.00000 0.00000 0.00000 1.00000
Tl1 Tl 0.64895 0.14895 0.29791 1.00000
Tl2 Tl 0.33294 0.33294 0.66587 1.00000
Tl3 Tl 0.00000 0.50000 0.00000 1.00000
Tl4 Tl 0.66706 0.66706 0.33413 1.00000
Tl5 Tl 0.35105 0.85105 0.70209 1.00000
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