InGeN2
Alexandria ALEXAlex-ID: agm006227699 · 空间群: Pbca (#61)
基础信息
化学式
InGeN2
Alex-ID
agm006227699
元素数
3
位点数
64
空间群
Pbca (#61)
晶系
orthorhombic
体积
888.71
ų
晶胞参数 a
5.8143
Å
晶胞参数 b
10.7850
Å
晶胞参数 c
14.1723
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
InGeN2
In
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
0.1708
eV/atom
形成能
-0.0099
eV/atom
校正后总能量
-373.3055
eV
原始总能量
-373.3055
eV
电子结构
间接带隙
0.8897
eV
直接带隙
0.8897
eV
费米能级态密度
-0.0509
总磁矩
0.0000
μB
其他信息
原型 ID
ABC2_631_spg61
分解产物
Ge3N4 In InN
计算时间
2024-11-01 12:55:34
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: agm006227699).
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
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原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm006227699
data_agm006227699
_cell_length_a 5.81434
_cell_length_b 10.78500
_cell_length_c 14.17230
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 888.71043
_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
In1 In 0.80125 0.99975 0.41901 1.00000
In2 In 0.30125 0.50025 0.58099 1.00000
In3 In 0.19875 0.49975 0.08099 1.00000
In4 In 0.69875 0.00025 0.91901 1.00000
In5 In 0.19875 0.00025 0.58099 1.00000
In6 In 0.69875 0.49975 0.41901 1.00000
In7 In 0.80125 0.50025 0.91901 1.00000
In8 In 0.30125 0.99975 0.08099 1.00000
In9 In 0.89908 0.22786 0.32155 1.00000
In10 In 0.39908 0.27214 0.67845 1.00000
In11 In 0.10092 0.72786 0.17845 1.00000
In12 In 0.60092 0.77214 0.82155 1.00000
In13 In 0.10092 0.77214 0.67845 1.00000
In14 In 0.60092 0.72786 0.32155 1.00000
In15 In 0.89908 0.27214 0.82155 1.00000
In16 In 0.39908 0.22786 0.17845 1.00000
Ge1 Ge 0.78926 0.99479 0.18754 1.00000
Ge2 Ge 0.28926 0.50521 0.81246 1.00000
Ge3 Ge 0.21074 0.49479 0.31246 1.00000
Ge4 Ge 0.71074 0.00521 0.68754 1.00000
Ge5 Ge 0.21074 0.00521 0.81246 1.00000
Ge6 Ge 0.71074 0.49479 0.18754 1.00000
Ge7 Ge 0.78926 0.50521 0.68754 1.00000
Ge8 Ge 0.28926 0.99479 0.31246 1.00000
Ge9 Ge 0.86783 0.26265 0.06018 1.00000
Ge10 Ge 0.36783 0.23735 0.93982 1.00000
Ge11 Ge 0.13217 0.76265 0.43982 1.00000
Ge12 Ge 0.63217 0.73735 0.56018 1.00000
Ge13 Ge 0.13217 0.73735 0.93982 1.00000
Ge14 Ge 0.63217 0.76265 0.06018 1.00000
Ge15 Ge 0.86783 0.23735 0.56018 1.00000
Ge16 Ge 0.36783 0.26265 0.43982 1.00000
N1 N 0.42051 0.43180 0.22033 1.00000
N2 N 0.92051 0.06820 0.77967 1.00000
N3 N 0.57949 0.93180 0.27967 1.00000
N4 N 0.07949 0.56820 0.72033 1.00000
N5 N 0.57949 0.56820 0.77967 1.00000
N6 N 0.07949 0.93180 0.22033 1.00000
N7 N 0.42051 0.06820 0.72033 1.00000
N8 N 0.92051 0.43180 0.27967 1.00000
N9 N 0.69240 0.29959 0.45781 1.00000
N10 N 0.19240 0.20041 0.54219 1.00000
N11 N 0.30760 0.79959 0.04219 1.00000
N12 N 0.80760 0.70041 0.95781 1.00000
N13 N 0.30760 0.70041 0.54219 1.00000
N14 N 0.80760 0.79959 0.45781 1.00000
N15 N 0.69240 0.20041 0.95781 1.00000
N16 N 0.19240 0.29959 0.04219 1.00000
N17 N 0.76788 0.42591 0.07073 1.00000
N18 N 0.26788 0.07409 0.92927 1.00000
N19 N 0.23212 0.92591 0.42927 1.00000
N20 N 0.73212 0.57409 0.57073 1.00000
N21 N 0.23212 0.57409 0.92927 1.00000
N22 N 0.73212 0.92591 0.07073 1.00000
N23 N 0.76788 0.07409 0.57073 1.00000
N24 N 0.26788 0.42591 0.42927 1.00000
N25 N 0.79246 0.17291 0.17336 1.00000
N26 N 0.29246 0.32709 0.82664 1.00000
N27 N 0.20754 0.67291 0.32664 1.00000
N28 N 0.70754 0.82709 0.67336 1.00000
N29 N 0.20754 0.82709 0.82664 1.00000
N30 N 0.70754 0.67291 0.17336 1.00000
N31 N 0.79246 0.32709 0.67336 1.00000
N32 N 0.29246 0.17291 0.32664 1.00000
