Na2Tl5Se4
Alexandria ALEXAlex-ID: agm005669895 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B4C5_603_spg12
NaTlSe Na7Tl3Se8 Tl2Se
2023-06-24 08:42:49.570186
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669895).
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 agm005669895
data_agm005669895
_cell_length_a 4.40308
_cell_length_b 10.29427
_cell_length_c 8.95296
_cell_angle_alpha 121.98362
_cell_angle_beta 104.25624
_cell_angle_gamma 90.01003
_cell_volume 329.36729
_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 0.54820 0.69504 0.09638 1.00000
Na2 Na 0.45180 0.30496 0.90362 1.00000
Tl1 Tl 0.25202 0.83341 0.50257 1.00000
Tl2 Tl 0.74798 0.16659 0.49743 1.00000
Tl3 Tl 0.13723 0.33680 0.27415 1.00000
Tl4 Tl 0.50000 0.00000 0.00000 1.00000
Tl5 Tl 0.86277 0.66320 0.72585 1.00000
Se1 Se 0.65191 0.54722 0.30389 1.00000
Se2 Se 0.10839 0.91322 0.21681 1.00000
Se3 Se 0.34809 0.45278 0.69611 1.00000
Se4 Se 0.89161 0.08678 0.78319 1.00000
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