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CuSi2N3

Alexandria ALEX

Alex-ID: agm005234488 · 空间群: Cmc2_1 (#36)

基础信息

化学式
CuSi2N3
Alex-ID
agm005234488
元素数
3
位点数
12
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
121.35
ų
晶胞参数 a
5.3503
Å
晶胞参数 b
5.3503
Å
晶胞参数 c
4.9059
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.22
°

组成

元素组成(原子分数)
组成信息
化学式
CuSi2N3
Cu
2.00 · 16.7%
Si
4.00 · 33.3%
N
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1337
eV/atom
形成能
-0.8876
eV/atom
校正后总能量
-88.3780
eV
原始总能量
-88.3780
eV

电子结构

间接带隙
1.7312
eV
直接带隙
1.9241
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_42_spg36

分解产物

Cu Si3N4 N2

计算时间

2023-05-05 07:26:55.534443

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005234488).

文献引用

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

BibTeX
@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...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm005234488
data_agm005234488
_cell_length_a     5.35033
_cell_length_b     5.35033
_cell_length_c     4.90591
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.21760
_cell_volume       121.35409
_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
  Cu1 Cu 0.62985 0.62985 0.01096 1.00000
  Cu2 Cu 0.37015 0.37015 0.51096 1.00000
  Si1 Si 0.99117 0.32750 0.98977 1.00000
  Si2 Si 0.32750 0.99117 0.98977 1.00000
  Si3 Si 0.00883 0.67250 0.48977 1.00000
  Si4 Si 0.67250 0.00883 0.48977 1.00000
  N1 N 0.94173 0.33966 0.34582 1.00000
  N2 N 0.33966 0.94173 0.34582 1.00000
  N3 N 0.05827 0.66034 0.84582 1.00000
  N4 N 0.66034 0.05827 0.84582 1.00000
  N5 N 0.73797 0.73797 0.40587 1.00000
  N6 N 0.26203 0.26203 0.90587 1.00000
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