Hg4Te2N3
Alexandria ALEXAlex-ID: agm005671557 · 空间群: Cccm (#66)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_1174_spg66
HgTe Hg HgN2
2023-07-03 18:24:58.341510
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005671557).
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 agm005671557
data_agm005671557
_cell_length_a 14.35027
_cell_length_b 14.35027
_cell_length_c 5.96959
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 159.89753
_cell_volume 422.51743
_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
Hg1 Hg 0.28916 0.20685 0.50000 1.00000
Hg2 Hg 0.20685 0.28916 0.00000 1.00000
Hg3 Hg 0.71084 0.79315 0.50000 1.00000
Hg4 Hg 0.79315 0.71084 0.00000 1.00000
Hg5 Hg 0.81320 0.40452 0.00000 1.00000
Hg6 Hg 0.40452 0.81320 0.50000 1.00000
Hg7 Hg 0.18680 0.59548 0.00000 1.00000
Hg8 Hg 0.59548 0.18680 0.50000 1.00000
Te1 Te 0.96792 0.73863 0.50000 1.00000
Te2 Te 0.73863 0.96792 0.00000 1.00000
Te3 Te 0.03208 0.26137 0.50000 1.00000
Te4 Te 0.26137 0.03208 0.00000 1.00000
N1 N 0.84490 0.15510 0.25000 1.00000
N2 N 0.15510 0.84490 0.25000 1.00000
N3 N 0.15510 0.84490 0.75000 1.00000
N4 N 0.84490 0.15510 0.75000 1.00000
N5 N 0.50000 0.50000 0.75000 1.00000
N6 N 0.50000 0.50000 0.25000 1.00000
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