Zn2Ge5N8

Alexandria ALEX

Alex-ID: agm006234002 · 空间群: Pbca (#61)

Alexandria Database API

基础信息

化学式

Zn2Ge5N8

Alex-ID

agm006234002

元素数

位点数

120

空间群

Pbca (#61)

晶系

orthorhombic

体积

1,666.03

Å³

晶胞参数 a

11.2994

晶胞参数 b

10.4282

晶胞参数 c

14.1390

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

Zn2Ge5N8

16.00 · 13.3%

40.00 · 33.3%

64.00 · 53.3%

能量与稳定性

凸包上方能量

0.1631

eV/atom

形成能

-0.1633

eV/atom

校正后总能量

-733.6979

原始总能量

-733.6978

电子结构

间接带隙

1.4138

直接带隙

1.4138

费米能级态密度

-0.0005

总磁矩

0.0001

μB

其他信息

原型 ID

A2B5C8_1_spg61

分解产物

Ge3N4 ZnGeN2

计算时间

2024-10-31 15:54:02

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: agm006234002).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006234002
data_agm006234002
_cell_length_a     11.29937
_cell_length_b     10.42825
_cell_length_c     14.13896
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1666.03099
_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
  Zn1 Zn 0.07365 0.13013 0.01738 1.00000
  Zn2 Zn 0.57365 0.36987 0.98262 1.00000
  Zn3 Zn 0.92635 0.63013 0.48262 1.00000
  Zn4 Zn 0.42635 0.86987 0.51738 1.00000
  Zn5 Zn 0.92635 0.86987 0.98262 1.00000
  Zn6 Zn 0.42635 0.63013 0.01738 1.00000
  Zn7 Zn 0.07365 0.36987 0.51738 1.00000
  Zn8 Zn 0.57365 0.13013 0.48262 1.00000
  Zn9 Zn 0.34212 0.10636 0.03479 1.00000
  Zn10 Zn 0.84212 0.39364 0.96521 1.00000
  Zn11 Zn 0.65788 0.60636 0.46521 1.00000
  Zn12 Zn 0.15788 0.89364 0.53479 1.00000
  Zn13 Zn 0.65788 0.89364 0.96521 1.00000
  Zn14 Zn 0.15788 0.60636 0.03479 1.00000
  Zn15 Zn 0.34212 0.39364 0.53479 1.00000
  Zn16 Zn 0.84212 0.10636 0.46521 1.00000
  Ge1 Ge 0.39860 0.23899 0.83905 1.00000
  Ge2 Ge 0.89860 0.26101 0.16095 1.00000
  Ge3 Ge 0.60140 0.73899 0.66095 1.00000
  Ge4 Ge 0.10140 0.76101 0.33905 1.00000
  Ge5 Ge 0.60140 0.76101 0.16095 1.00000
  Ge6 Ge 0.10140 0.73899 0.83905 1.00000
  Ge7 Ge 0.39860 0.26101 0.33905 1.00000
  Ge8 Ge 0.89860 0.23899 0.66095 1.00000
  Ge9 Ge 0.16384 0.24140 0.71837 1.00000
  Ge10 Ge 0.66384 0.25860 0.28163 1.00000
  Ge11 Ge 0.83616 0.74140 0.78163 1.00000
  Ge12 Ge 0.33616 0.75860 0.21837 1.00000
  Ge13 Ge 0.83616 0.75860 0.28163 1.00000
  Ge14 Ge 0.33616 0.74140 0.71837 1.00000
  Ge15 Ge 0.16384 0.25860 0.21837 1.00000
  Ge16 Ge 0.66384 0.24140 0.78163 1.00000
  Ge17 Ge 0.25361 0.98241 0.83644 1.00000
  Ge18 Ge 0.75361 0.51759 0.16356 1.00000
  Ge19 Ge 0.74639 0.48241 0.66356 1.00000
  Ge20 Ge 0.24639 0.01759 0.33644 1.00000
  Ge21 Ge 0.74639 0.01759 0.16356 1.00000
  Ge22 Ge 0.24639 0.48241 0.83644 1.00000
  Ge23 Ge 0.25361 0.51759 0.33644 1.00000
  Ge24 Ge 0.75361 0.98241 0.66356 1.00000
  Ge25 Ge 0.98448 0.00635 0.78483 1.00000
  Ge26 Ge 0.48448 0.49365 0.21517 1.00000
  Ge27 Ge 0.01552 0.50635 0.71517 1.00000
  Ge28 Ge 0.51552 0.99365 0.28483 1.00000
  Ge29 Ge 0.01552 0.99365 0.21517 1.00000
  Ge30 Ge 0.51552 0.50635 0.78483 1.00000
  Ge31 Ge 0.98448 0.49365 0.28483 1.00000
  Ge32 Ge 0.48448 0.00635 0.71517 1.00000
  Ge33 Ge 0.82259 0.13799 0.96107 1.00000
  Ge34 Ge 0.32259 0.36201 0.03893 1.00000
  Ge35 Ge 0.17741 0.63799 0.53893 1.00000
  Ge36 Ge 0.67741 0.86201 0.46107 1.00000
  Ge37 Ge 0.17741 0.86201 0.03893 1.00000
  Ge38 Ge 0.67741 0.63799 0.96107 1.00000
  Ge39 Ge 0.82259 0.36201 0.46107 1.00000
  Ge40 Ge 0.32259 0.13799 0.53893 1.00000
  N1 N 0.92406 0.24907 0.03123 1.00000
  N2 N 0.42406 0.25093 0.96877 1.00000
  N3 N 0.07594 0.74907 0.46877 1.00000
  N4 N 0.57594 0.75093 0.53123 1.00000
  N5 N 0.07594 0.75093 0.96877 1.00000
  N6 N 0.57594 0.74907 0.03123 1.00000
  N7 N 0.92406 0.25093 0.53123 1.00000
  N8 N 0.42406 0.24907 0.46877 1.00000
  N9 N 0.94539 0.04174 0.90830 1.00000
  N10 N 0.44539 0.45826 0.09170 1.00000
  N11 N 0.05461 0.54174 0.59170 1.00000
  N12 N 0.55461 0.95826 0.40830 1.00000
  N13 N 0.05461 0.95826 0.09170 1.00000
  N14 N 0.55461 0.54174 0.90830 1.00000
  N15 N 0.94539 0.45826 0.40830 1.00000
  N16 N 0.44539 0.04174 0.59170 1.00000
  N17 N 0.72590 0.26527 0.90358 1.00000
  N18 N 0.22590 0.23473 0.09642 1.00000
  N19 N 0.27410 0.76527 0.59642 1.00000
  N20 N 0.77410 0.73473 0.40358 1.00000
  N21 N 0.27410 0.73473 0.09642 1.00000
  N22 N 0.77410 0.76527 0.90358 1.00000
  N23 N 0.72590 0.23473 0.40358 1.00000
  N24 N 0.22590 0.26527 0.59642 1.00000
  N25 N 0.25824 0.97848 0.96633 1.00000
  N26 N 0.75824 0.52152 0.03367 1.00000
  N27 N 0.74176 0.47848 0.53367 1.00000
  N28 N 0.24176 0.02152 0.46633 1.00000
  N29 N 0.74176 0.02152 0.03367 1.00000
  N30 N 0.24176 0.47848 0.96633 1.00000
  N31 N 0.25824 0.52152 0.46633 1.00000
  N32 N 0.75824 0.97848 0.53367 1.00000
  N33 N 0.02393 0.14629 0.70905 1.00000
  N34 N 0.52393 0.35371 0.29095 1.00000
  N35 N 0.97607 0.64629 0.79095 1.00000
  N36 N 0.47607 0.85371 0.20905 1.00000
  N37 N 0.97607 0.85371 0.29095 1.00000
  N38 N 0.47607 0.64629 0.70905 1.00000
  N39 N 0.02393 0.35371 0.20905 1.00000
  N40 N 0.52393 0.14629 0.79095 1.00000
  N41 N 0.37580 0.89907 0.77459 1.00000
  N42 N 0.87580 0.60093 0.22541 1.00000
  N43 N 0.62420 0.39907 0.72541 1.00000
  N44 N 0.12420 0.10093 0.27459 1.00000
  N45 N 0.62420 0.10093 0.22541 1.00000
  N46 N 0.12420 0.39907 0.77459 1.00000
  N47 N 0.37580 0.60093 0.27459 1.00000
  N48 N 0.87580 0.89907 0.72541 1.00000
  N49 N 0.26092 0.15529 0.80321 1.00000
  N50 N 0.76092 0.34471 0.19679 1.00000
  N51 N 0.73908 0.65529 0.69679 1.00000
  N52 N 0.23908 0.84471 0.30321 1.00000
  N53 N 0.73908 0.84471 0.19679 1.00000
  N54 N 0.23908 0.65529 0.80321 1.00000
  N55 N 0.26092 0.34471 0.30321 1.00000
  N56 N 0.76092 0.15529 0.69679 1.00000
  N57 N 0.11892 0.90389 0.78954 1.00000
  N58 N 0.61892 0.59611 0.21046 1.00000
  N59 N 0.88108 0.40389 0.71046 1.00000
  N60 N 0.38108 0.09611 0.28954 1.00000
  N61 N 0.88108 0.09611 0.21046 1.00000
  N62 N 0.38108 0.40389 0.78954 1.00000
  N63 N 0.11892 0.59611 0.28954 1.00000
  N64 N 0.61892 0.90389 0.71046 1.00000

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