CdSiN2
Alexandria ALEXAlex-ID: agm003273620 · 空间群: Pbca (#61)
基础信息
化学式
CdSiN2
Alex-ID
agm003273620
元素数
3
位点数
64
空间群
Pbca (#61)
晶系
orthorhombic
体积
784.39
ų
晶胞参数 a
5.3145
Å
晶胞参数 b
10.6456
Å
晶胞参数 c
13.8643
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°
组成
元素组成（原子分数）
组成信息
化学式
CdSiN2
Cd
16.00 · 25.0%
Si
16.00 · 25.0%
N
32.00 · 50.0%
能量与稳定性
凸包上方能量
0.1016
eV/atom
形成能
-0.6817
eV/atom
校正后总能量
-399.6523
eV
原始总能量
-399.6523
eV
电子结构
间接带隙
1.5740
eV
直接带隙
1.6551
eV
费米能级态密度
-0.0001
总磁矩
0.0000
μB
其他信息
原型 ID
ABC2_154_spg61
分解产物
Si3N4 Cd CdN
计算时间
2022-05-15 02:36:47.806124
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: agm003273620).
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
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样式: Ball & Stick
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm003273620
data_agm003273620
_cell_length_a 5.31449
_cell_length_b 10.64558
_cell_length_c 13.86433
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 784.38602
_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
Cd1 Cd 0.72675 0.97767 0.43862 1.00000
Cd2 Cd 0.22675 0.52233 0.56138 1.00000
Cd3 Cd 0.27325 0.47767 0.06138 1.00000
Cd4 Cd 0.77325 0.02233 0.93862 1.00000
Cd5 Cd 0.27325 0.02233 0.56138 1.00000
Cd6 Cd 0.77325 0.47767 0.43862 1.00000
Cd7 Cd 0.72675 0.52233 0.93862 1.00000
Cd8 Cd 0.22675 0.97767 0.06138 1.00000
Cd9 Cd 0.79130 0.25577 0.31203 1.00000
Cd10 Cd 0.29130 0.24423 0.68797 1.00000
Cd11 Cd 0.20870 0.75577 0.18797 1.00000
Cd12 Cd 0.70870 0.74423 0.81203 1.00000
Cd13 Cd 0.20870 0.74423 0.68797 1.00000
Cd14 Cd 0.70870 0.75577 0.31203 1.00000
Cd15 Cd 0.79130 0.24423 0.81203 1.00000
Cd16 Cd 0.29130 0.25577 0.18797 1.00000
Si1 Si 0.69020 0.02211 0.18736 1.00000
Si2 Si 0.19020 0.47789 0.81264 1.00000
Si3 Si 0.30980 0.52211 0.31264 1.00000
Si4 Si 0.80980 0.97789 0.68736 1.00000
Si5 Si 0.30980 0.97789 0.81264 1.00000
Si6 Si 0.80980 0.52211 0.18736 1.00000
Si7 Si 0.69020 0.47789 0.68736 1.00000
Si8 Si 0.19020 0.02211 0.31264 1.00000
Si9 Si 0.78729 0.27729 0.06175 1.00000
Si10 Si 0.28730 0.22271 0.93825 1.00000
Si11 Si 0.21271 0.77729 0.43825 1.00000
Si12 Si 0.71271 0.72271 0.56175 1.00000
Si13 Si 0.21271 0.72271 0.93825 1.00000
Si14 Si 0.71271 0.77729 0.06175 1.00000
Si15 Si 0.78729 0.22271 0.56175 1.00000
Si16 Si 0.28730 0.27729 0.43825 1.00000
N1 N 0.62376 0.48337 0.28711 1.00000
N2 N 0.12376 0.01663 0.71289 1.00000
N3 N 0.37624 0.98337 0.21289 1.00000
N4 N 0.87624 0.51663 0.78711 1.00000
N5 N 0.37624 0.51663 0.71289 1.00000
N6 N 0.87624 0.98337 0.28711 1.00000
N7 N 0.62376 0.01663 0.78711 1.00000
N8 N 0.12376 0.48337 0.21289 1.00000
N9 N 0.61355 0.26754 0.46041 1.00000
N10 N 0.11355 0.23246 0.53959 1.00000
N11 N 0.38645 0.76754 0.03959 1.00000
N12 N 0.88645 0.73246 0.96041 1.00000
N13 N 0.38645 0.73246 0.53959 1.00000
N14 N 0.88645 0.76754 0.46041 1.00000
N15 N 0.61355 0.23246 0.96041 1.00000
N16 N 0.11355 0.26754 0.03959 1.00000
N17 N 0.71121 0.43541 0.08643 1.00000
N18 N 0.21121 0.06459 0.91357 1.00000
N19 N 0.28879 0.93541 0.41357 1.00000
N20 N 0.78879 0.56459 0.58643 1.00000
N21 N 0.28879 0.56459 0.91357 1.00000
N22 N 0.78879 0.93541 0.08643 1.00000
N23 N 0.71121 0.06459 0.58643 1.00000
N24 N 0.21121 0.43541 0.41357 1.00000
N25 N 0.70454 0.18512 0.16230 1.00000
N26 N 0.20454 0.31488 0.83770 1.00000
N27 N 0.29546 0.68512 0.33770 1.00000
N28 N 0.79546 0.81488 0.66230 1.00000
N29 N 0.29546 0.81488 0.83770 1.00000
N30 N 0.79546 0.68512 0.16230 1.00000
N31 N 0.70454 0.31488 0.66230 1.00000
N32 N 0.20454 0.18512 0.33770 1.00000
