BaPm5Tl6
Alexandria ALEXAlex-ID: agm006111855 · 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_55_spg71
PmTl BaTl
2023-09-16 02:57:17.270647
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006111855).
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 agm006111855
data_agm006111855
_cell_length_a 5.60594
_cell_length_b 7.79653
_cell_length_c 9.70486
_cell_angle_alpha 113.68395
_cell_angle_beta 107.18597
_cell_angle_gamma 89.99955
_cell_volume 367.66983
_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
Tl1 Tl 0.17279 0.43356 0.34561 1.00000
Tl2 Tl 0.17277 0.91204 0.34562 1.00000
Tl3 Tl 0.50002 0.27492 0.99996 1.00000
Tl4 Tl 0.49998 0.72508 0.00004 1.00000
Tl5 Tl 0.82723 0.08796 0.65438 1.00000
Tl6 Tl 0.82721 0.56644 0.65439 1.00000
Ba1 Ba 0.00000 0.00000 0.00000 1.00000
Pm1 Pm 0.34154 0.84163 0.68326 1.00000
Pm2 Pm 0.66997 0.67036 0.34075 1.00000
Pm3 Pm 0.00000 0.50000 0.00000 1.00000
Pm4 Pm 0.33003 0.32964 0.65925 1.00000
Pm5 Pm 0.65846 0.15837 0.31674 1.00000
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