NaTl3(CuSe3)2
Alexandria ALEXAlex-ID: agm071043293 · 空间群: P4_332 (#212)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C3D6_641_spg212
NaTlSe2 TlCuSe2
2024-08-18 18:06:53.039141
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071043293).
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 agm071043293
data_agm071043293
_cell_length_a 14.15465
_cell_length_b 14.15465
_cell_length_c 14.15465
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2835.94165
_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 0.12500 0.12500 0.12500 1.00000
Na2 Na 0.37500 0.87500 0.62500 1.00000
Na3 Na 0.87500 0.62500 0.37500 1.00000
Na4 Na 0.62500 0.37500 0.87500 1.00000
Tl1 Tl 0.12500 0.72438 0.52562 1.00000
Tl2 Tl 0.37500 0.27562 0.02562 1.00000
Tl3 Tl 0.87500 0.22438 0.97438 1.00000
Tl4 Tl 0.62500 0.77562 0.47438 1.00000
Tl5 Tl 0.52562 0.12500 0.72438 1.00000
Tl6 Tl 0.02562 0.37500 0.27562 1.00000
Tl7 Tl 0.97438 0.87500 0.22438 1.00000
Tl8 Tl 0.47438 0.62500 0.77562 1.00000
Tl9 Tl 0.72438 0.52562 0.12500 1.00000
Tl10 Tl 0.27562 0.02562 0.37500 1.00000
Tl11 Tl 0.22438 0.97438 0.87500 1.00000
Tl12 Tl 0.77562 0.47438 0.62500 1.00000
Cu1 Cu 0.01297 0.01297 0.01297 1.00000
Cu2 Cu 0.48703 0.98703 0.51297 1.00000
Cu3 Cu 0.98703 0.51297 0.48703 1.00000
Cu4 Cu 0.51297 0.48703 0.98703 1.00000
Cu5 Cu 0.26297 0.76297 0.73703 1.00000
Cu6 Cu 0.23703 0.23703 0.23703 1.00000
Cu7 Cu 0.76297 0.73703 0.26297 1.00000
Cu8 Cu 0.73703 0.26297 0.76297 1.00000
Se1 Se 0.15490 0.15416 0.35450 1.00000
Se2 Se 0.34510 0.84584 0.85450 1.00000
Se3 Se 0.84510 0.65416 0.14550 1.00000
Se4 Se 0.65490 0.34584 0.64550 1.00000
Se5 Se 0.35450 0.15490 0.15416 1.00000
Se6 Se 0.85450 0.34510 0.84584 1.00000
Se7 Se 0.14550 0.84510 0.65416 1.00000
Se8 Se 0.64550 0.65490 0.34584 1.00000
Se9 Se 0.15416 0.35450 0.15490 1.00000
Se10 Se 0.84584 0.85450 0.34510 1.00000
Se11 Se 0.65416 0.14550 0.84510 1.00000
Se12 Se 0.34584 0.64550 0.65490 1.00000
Se13 Se 0.40416 0.90490 0.39550 1.00000
Se14 Se 0.09584 0.09510 0.89550 1.00000
Se15 Se 0.90416 0.59510 0.60450 1.00000
Se16 Se 0.59584 0.40490 0.10450 1.00000
Se17 Se 0.40490 0.10450 0.59584 1.00000
Se18 Se 0.59510 0.60450 0.90416 1.00000
Se19 Se 0.09510 0.89550 0.09584 1.00000
Se20 Se 0.90490 0.39550 0.40416 1.00000
Se21 Se 0.60450 0.90416 0.59510 1.00000
Se22 Se 0.10450 0.59584 0.40490 1.00000
Se23 Se 0.39550 0.40416 0.90490 1.00000
Se24 Se 0.89550 0.09584 0.09510 1.00000
