Na(PrTl3)2
Alexandria ALEXAlex-ID: agm003490751 · 空间群: Cmmm (#65)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_672_spg65
Na2Tl Pr3Tl5 PrTl3
2022-02-28 17:01:37.590961
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003490751).
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 agm003490751
data_agm003490751
_cell_length_a 3.65307
_cell_length_b 8.88354
_cell_length_c 9.46030
_cell_angle_alpha 118.00231
_cell_angle_beta 90.00255
_cell_angle_gamma 90.00001
_cell_volume 271.06590
_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
Na1 Na 0.00000 0.00000 0.00000 1.00000
Pr1 Pr 0.49998 0.69223 0.38446 1.00000
Pr2 Pr 0.50002 0.30777 0.61554 1.00000
Tl1 Tl 0.99997 0.34222 0.31643 1.00000
Tl2 Tl 0.00003 0.02578 0.68356 1.00000
Tl3 Tl 0.00003 0.65778 0.68357 1.00000
Tl4 Tl 0.50000 0.31992 0.99996 1.00000
Tl5 Tl 0.99997 0.97422 0.31644 1.00000
Tl6 Tl 0.50000 0.68008 0.00004 1.00000
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