NpTl2AsS5
Alexandria ALEXAlex-ID: agm005159282 · 空间群: Cmc2_1 (#36)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_220_spg36
NpTl2S3 TlAsS2 NpS3
2023-01-19 13:53:27.738969
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005159282).
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 agm005159282
data_agm005159282
_cell_length_a 4.14184
_cell_length_b 9.17773
_cell_length_c 13.98336
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 103.04087
_cell_volume 517.83578
_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
Np1 Np 0.79328 0.58656 0.53427 1.00000
Np2 Np 0.20672 0.41344 0.03427 1.00000
Tl1 Tl 0.86549 0.73099 0.81476 1.00000
Tl2 Tl 0.10565 0.21130 0.65017 1.00000
Tl3 Tl 0.13451 0.26901 0.31476 1.00000
Tl4 Tl 0.89435 0.78870 0.15017 1.00000
As1 As 0.54805 0.09610 0.93151 1.00000
As2 As 0.45195 0.90390 0.43151 1.00000
S1 S 0.34241 0.68482 0.99377 1.00000
S2 S 0.67798 0.35596 0.90885 1.00000
S3 S 0.50344 0.00688 0.78617 1.00000
S4 S 0.27846 0.55692 0.65155 1.00000
S5 S 0.93493 0.86987 0.55292 1.00000
S6 S 0.65759 0.31518 0.49377 1.00000
S7 S 0.32202 0.64404 0.40885 1.00000
S8 S 0.49656 0.99312 0.28617 1.00000
S9 S 0.72154 0.44308 0.15155 1.00000
S10 S 0.06507 0.13013 0.05292 1.00000
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