NpTeS3
Alexandria ALEXAlex-ID: agm003729520 · 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
ABC3_5039_spg12
NpS3 Te
2022-04-18 02:32:31.261883
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003729520).
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 agm003729520
data_agm003729520
_cell_length_a 4.22676
_cell_length_b 6.92422
_cell_length_c 9.52445
_cell_angle_alpha 90.41360
_cell_angle_beta 102.82005
_cell_angle_gamma 90.00000
_cell_volume 271.79581
_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 0.77036 0.75334 0.54071 1.00000
Np2 Np 0.22964 0.24666 0.45929 1.00000
Te1 Te 0.50682 0.72509 0.01364 1.00000
Te2 Te 0.49318 0.27491 0.98636 1.00000
S1 S 0.93907 0.76522 0.87814 1.00000
S2 S 0.06093 0.23478 0.12186 1.00000
S3 S 0.32227 0.95345 0.64454 1.00000
S4 S 0.67773 0.04655 0.35546 1.00000
S5 S 0.19261 0.61636 0.38522 1.00000
S6 S 0.80739 0.38364 0.61478 1.00000
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