Hf3Sc2N4
Alexandria ALEXAlex-ID: agm005689812 · 空间群: P-3m1 (#164)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_352_spg164
HfSc2N3 Hf3N HfScN2
2023-06-27 19:14:54.686639
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689812).
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
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# CIF generated by HEAS from Alexandria entry agm005689812
data_agm005689812
_cell_length_a 3.21274
_cell_length_b 3.21274
_cell_length_c 12.99832
_cell_angle_alpha 90.02017
_cell_angle_beta 89.97983
_cell_angle_gamma 120.00820
_cell_volume 116.18048
_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
Hf1 Hf 0.66618 0.33382 0.39952 1.00000
Hf2 Hf 0.00000 0.00000 0.00000 1.00000
Hf3 Hf 0.33382 0.66618 0.60048 1.00000
Sc1 Sc 0.66703 0.33297 0.79701 1.00000
Sc2 Sc 0.33297 0.66703 0.20299 1.00000
N1 N 0.33347 0.66653 0.90382 1.00000
N2 N 0.99954 0.00046 0.30214 1.00000
N3 N 0.00046 0.99954 0.69786 1.00000
N4 N 0.66653 0.33347 0.09618 1.00000
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