CdGeN2
Alexandria ALEXAlex-ID: agm003273610 · 空间群: Pbca (#61)
基础信息
化学式
CdGeN2
Alex-ID
agm003273610
元素数
3
位点数
64
空间群
Pbca (#61)
晶系
orthorhombic
体积
875.78
ų
晶胞参数 a
5.5300
Å
晶胞参数 b
11.0877
Å
晶胞参数 c
14.2834
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
CdGeN2
Cd
16.00 · 25.0%
Ge
16.00 · 25.0%
N
32.00 · 50.0%
能量与稳定性
凸包上方能量
0.0813
eV/atom
形成能
-0.0901
eV/atom
校正后总能量
-348.8987
eV
原始总能量
-348.8987
eV
电子结构
间接带隙
0.7542
eV
直接带隙
0.8745
eV
费米能级态密度
-0.2642
总磁矩
0.0000
μB
其他信息
原型 ID
ABC2_402_spg61
分解产物
Ge3N4 Cd CdN
计算时间
2022-05-14 19:59:15.865696
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: agm003273610).
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 agm003273610
data_agm003273610
_cell_length_a 5.52998
_cell_length_b 11.08773
_cell_length_c 14.28335
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 875.78301
_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 0.72321 0.97374 0.43886 1.00000
Cd2 Cd 0.22321 0.52626 0.56114 1.00000
Cd3 Cd 0.27679 0.47374 0.06114 1.00000
Cd4 Cd 0.77679 0.02626 0.93886 1.00000
Cd5 Cd 0.27679 0.02626 0.56114 1.00000
Cd6 Cd 0.77679 0.47374 0.43886 1.00000
Cd7 Cd 0.72321 0.52626 0.93886 1.00000
Cd8 Cd 0.22321 0.97374 0.06114 1.00000
Cd9 Cd 0.79425 0.25873 0.31079 1.00000
Cd10 Cd 0.29425 0.24127 0.68921 1.00000
Cd11 Cd 0.20575 0.75873 0.18921 1.00000
Cd12 Cd 0.70575 0.74127 0.81079 1.00000
Cd13 Cd 0.20575 0.74127 0.68921 1.00000
Cd14 Cd 0.70575 0.75873 0.31079 1.00000
Cd15 Cd 0.79425 0.24127 0.81079 1.00000
Cd16 Cd 0.29425 0.25873 0.18921 1.00000
Ge1 Ge 0.68695 0.02255 0.18711 1.00000
Ge2 Ge 0.18695 0.47745 0.81289 1.00000
Ge3 Ge 0.31305 0.52255 0.31289 1.00000
Ge4 Ge 0.81305 0.97745 0.68711 1.00000
Ge5 Ge 0.31305 0.97745 0.81289 1.00000
Ge6 Ge 0.81305 0.52255 0.18711 1.00000
Ge7 Ge 0.68695 0.47745 0.68711 1.00000
Ge8 Ge 0.18695 0.02255 0.31289 1.00000
Ge9 Ge 0.78866 0.27899 0.06149 1.00000
Ge10 Ge 0.28866 0.22101 0.93851 1.00000
Ge11 Ge 0.21134 0.77899 0.43851 1.00000
Ge12 Ge 0.71134 0.72101 0.56149 1.00000
Ge13 Ge 0.21134 0.72101 0.93851 1.00000
Ge14 Ge 0.71134 0.77899 0.06149 1.00000
Ge15 Ge 0.78866 0.22101 0.56149 1.00000
Ge16 Ge 0.28866 0.27899 0.43851 1.00000
N1 N 0.63511 0.47602 0.29241 1.00000
N2 N 0.13511 0.02398 0.70759 1.00000
N3 N 0.36489 0.97602 0.20759 1.00000
N4 N 0.86489 0.52398 0.79241 1.00000
N5 N 0.36489 0.52398 0.70759 1.00000
N6 N 0.86489 0.97602 0.29241 1.00000
N7 N 0.63511 0.02398 0.79241 1.00000
N8 N 0.13511 0.47602 0.20759 1.00000
N9 N 0.62654 0.27298 0.45438 1.00000
N10 N 0.12654 0.22702 0.54562 1.00000
N11 N 0.37346 0.77298 0.04562 1.00000
N12 N 0.87346 0.72702 0.95438 1.00000
N13 N 0.37346 0.72702 0.54562 1.00000
N14 N 0.87346 0.77298 0.45438 1.00000
N15 N 0.62654 0.22702 0.95438 1.00000
N16 N 0.12654 0.27298 0.04562 1.00000
N17 N 0.69931 0.44111 0.08054 1.00000
N18 N 0.19931 0.05889 0.91946 1.00000
N19 N 0.30069 0.94111 0.41946 1.00000
N20 N 0.80069 0.55889 0.58054 1.00000
N21 N 0.30069 0.55889 0.91946 1.00000
N22 N 0.80069 0.94111 0.08054 1.00000
N23 N 0.69931 0.05889 0.58054 1.00000
N24 N 0.19931 0.44111 0.41946 1.00000
N25 N 0.68961 0.19198 0.16824 1.00000
N26 N 0.18961 0.30802 0.83176 1.00000
N27 N 0.31039 0.69198 0.33176 1.00000
N28 N 0.81039 0.80802 0.66824 1.00000
N29 N 0.31039 0.80802 0.83176 1.00000
N30 N 0.81039 0.69198 0.16824 1.00000
N31 N 0.68961 0.30802 0.66824 1.00000
N32 N 0.18961 0.19198 0.33176 1.00000
