Zn(H2N)2

Alexandria ALEX

Alex-ID: agm005286809 · 空间群: I4_1/acd (#142)

Alexandria Database API

基础信息

化学式

Zn(H2N)2

Alex-ID

agm005286809

元素数

位点数

112

空间群

I4_1/acd (#142)

晶系

tetragonal

体积

1,057.71

Å³

晶胞参数 a

12.3511

晶胞参数 b

12.3511

晶胞参数 c

12.3511

α 角

130.73

β 角

130.73

γ 角

72.24

组成

元素组成（原子分数）

组成信息

化学式

Zn(H2N)2

16.00 · 14.3%

64.00 · 57.1%

32.00 · 28.6%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5073

eV/atom

校正后总能量

-539.0864

原始总能量

-539.0864

电子结构

间接带隙

2.3166

直接带隙

2.3166

费米能级态密度

0.0000

总磁矩

-0.0001

μB

其他信息

原型 ID

AB2C4_227_spg142

分解产物

Zn(H2N)2

计算时间

2023-04-29 16:34:36.491733

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: agm005286809).

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 agm005286809
data_agm005286809
_cell_length_a     12.35105
_cell_length_b     12.35105
_cell_length_c     12.35105
_cell_angle_alpha  130.73212
_cell_angle_beta   130.73212
_cell_angle_gamma  72.23903
_cell_volume       1057.70707
_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 0.68409 0.41777 0.47929 1.00000
  Zn2 Zn 0.29520 0.56151 0.47929 1.00000
  Zn3 Zn 0.08223 0.81591 0.52071 1.00000
  Zn4 Zn 0.56591 0.54520 0.23368 1.00000
  Zn5 Zn 0.31151 0.33223 0.76632 1.00000
  Zn6 Zn 0.16777 0.18849 0.23368 1.00000
  Zn7 Zn 0.95480 0.93409 0.76632 1.00000
  Zn8 Zn 0.93849 0.20480 0.52071 1.00000
  Zn9 Zn 0.06591 0.83223 0.02071 1.00000
  Zn10 Zn 0.45480 0.68849 0.02071 1.00000
  Zn11 Zn 0.66777 0.43409 0.97929 1.00000
  Zn12 Zn 0.18409 0.70480 0.26632 1.00000
  Zn13 Zn 0.43849 0.91777 0.73368 1.00000
  Zn14 Zn 0.58223 0.06151 0.26632 1.00000
  Zn15 Zn 0.79520 0.31591 0.73368 1.00000
  Zn16 Zn 0.81151 0.04520 0.97929 1.00000
  H1 H 0.10708 0.74676 0.79761 1.00000
  H2 H 0.19052 0.55085 0.79761 1.00000
  H3 H 0.75324 0.39292 0.20239 1.00000
  H4 H 0.14292 0.44052 0.13967 1.00000
  H5 H 0.30085 0.00324 0.86033 1.00000
  H6 H 0.49676 0.19915 0.13967 1.00000
  H7 H 0.05948 0.35708 0.86033 1.00000
  H8 H 0.94915 0.30948 0.20239 1.00000
  H9 H 0.64292 0.50324 0.70239 1.00000
  H10 H 0.55948 0.69915 0.70239 1.00000
  H11 H 0.99676 0.85708 0.29761 1.00000
  H12 H 0.60708 0.80948 0.36033 1.00000
  H13 H 0.44915 0.24676 0.63967 1.00000
  H14 H 0.25324 0.05085 0.36033 1.00000
  H15 H 0.69052 0.89292 0.63967 1.00000
  H16 H 0.80085 0.94052 0.29761 1.00000
  H17 H 0.82047 0.56098 0.32503 1.00000
  H18 H 0.00456 0.26404 0.32503 1.00000
  H19 H 0.93902 0.67953 0.67497 1.00000
  H20 H 0.42953 0.25456 0.24052 1.00000
  H21 H 0.01404 0.18902 0.75948 1.00000
  H22 H 0.31098 0.48596 0.24052 1.00000
  H23 H 0.24544 0.07047 0.75948 1.00000
  H24 H 0.23596 0.49544 0.67497 1.00000
  H25 H 0.92953 0.68902 0.17497 1.00000
  H26 H 0.74544 0.98596 0.17497 1.00000
  H27 H 0.81098 0.57047 0.82503 1.00000
  H28 H 0.16093 0.65216 0.61049 1.00000
  H29 H 0.32047 0.99544 0.25948 1.00000
  H30 H 0.43902 0.76404 0.25948 1.00000
  H31 H 0.50456 0.17953 0.74052 1.00000
  H32 H 0.51404 0.75456 0.82503 1.00000
  H33 H 0.70957 0.67183 0.57575 1.00000
  H34 H 0.36617 0.40391 0.57575 1.00000
  H35 H 0.82817 0.79043 0.42425 1.00000
  H36 H 0.54043 0.61617 0.46226 1.00000
  H37 H 0.15391 0.07817 0.53774 1.00000
  H38 H 0.42183 0.34609 0.46226 1.00000
  H39 H 0.88383 0.95957 0.53774 1.00000
  H40 H 0.09609 0.13383 0.42425 1.00000
  H41 H 0.04043 0.57817 0.92425 1.00000
  H42 H 0.38383 0.84609 0.92425 1.00000
  H43 H 0.92183 0.45957 0.07575 1.00000
  H44 H 0.20957 0.63383 0.03774 1.00000
  H45 H 0.59609 0.17183 0.96226 1.00000
  H46 H 0.32817 0.90391 0.03774 1.00000
  H47 H 0.86617 0.29043 0.96226 1.00000
  H48 H 0.65391 0.11617 0.07575 1.00000
  H49 H 0.70833 0.69956 0.11049 1.00000
  H50 H 0.44956 0.83907 0.49123 1.00000
  H51 H 0.34784 0.95833 0.50877 1.00000
  H52 H 0.54167 0.15216 0.49123 1.00000
  H53 H 0.66093 0.05044 0.50877 1.00000
  H54 H 0.90216 0.91093 0.11049 1.00000
  H55 H 0.80044 0.79167 0.88951 1.00000
  H56 H 0.58907 0.59784 0.88951 1.00000
  H57 H 0.04167 0.55044 0.38951 1.00000
  H58 H 0.30044 0.41093 0.00877 1.00000
  H59 H 0.40216 0.29167 0.99123 1.00000
  H60 H 0.20833 0.09784 0.00877 1.00000
  H61 H 0.08907 0.19956 0.99123 1.00000
  H62 H 0.84784 0.33907 0.38951 1.00000
  H63 H 0.94956 0.45833 0.61049 1.00000
  H64 H 0.73596 0.06098 0.74052 1.00000
  N1 N 0.01750 0.77388 0.79235 1.00000
  N2 N 0.27485 0.51847 0.79235 1.00000
  N3 N 0.72612 0.48250 0.20765 1.00000
  N4 N 0.23250 0.52485 0.25638 1.00000
  N5 N 0.26847 0.97612 0.74362 1.00000
  N6 N 0.52388 0.23153 0.25638 1.00000
  N7 N 0.97515 0.26750 0.74362 1.00000
  N8 N 0.98153 0.22515 0.20765 1.00000
  N9 N 0.73250 0.47612 0.70765 1.00000
  N10 N 0.47515 0.73153 0.70765 1.00000
  N11 N 0.02388 0.76750 0.29235 1.00000
  N12 N 0.51750 0.72515 0.24362 1.00000
  N13 N 0.48153 0.27388 0.75638 1.00000
  N14 N 0.22612 0.01847 0.24362 1.00000
  N15 N 0.77485 0.98250 0.75638 1.00000
  N16 N 0.76847 0.02485 0.29235 1.00000
  N17 N 0.62500 0.58251 0.45751 1.00000
  N18 N 0.33251 0.37500 0.45751 1.00000
  N19 N 0.91749 0.87500 0.54249 1.00000
  N20 N 0.12500 0.16749 0.54249 1.00000
  N21 N 0.12500 0.66749 0.04249 1.00000
  N22 N 0.41749 0.87500 0.04249 1.00000
  N23 N 0.83251 0.37500 0.95751 1.00000
  N24 N 0.62500 0.08251 0.95751 1.00000
  N25 N 0.13288 0.63288 0.50000 1.00000
  N26 N 0.38288 0.38288 0.00000 1.00000
  N27 N 0.11712 0.11712 0.00000 1.00000
  N28 N 0.86712 0.36712 0.50000 1.00000
  N29 N 0.61712 0.61712 0.00000 1.00000
  N30 N 0.36712 0.86712 0.50000 1.00000
  N31 N 0.63288 0.13288 0.50000 1.00000
  N32 N 0.88288 0.88288 0.00000 1.00000

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