Zn(H15N8)2

Alexandria ALEX

Alex-ID: agm005222079 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Zn(H15N8)2

Alex-ID

agm005222079

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

878.09

Å³

晶胞参数 a

9.2021

晶胞参数 b

9.5461

晶胞参数 c

10.2155

α 角

90.00

β 角

90.00

γ 角

101.90

组成

元素组成（原子分数）

组成信息

化学式

Zn(H15N8)2

2.00 · 2.1%

60.00 · 63.8%

32.00 · 34.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.4776

eV/atom

校正后总能量

-496.3112

原始总能量

-496.3112

电子结构

间接带隙

3.7815

直接带隙

3.7815

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB16C30_0_spg14

分解产物

Zn(H15N8)2

计算时间

2024-10-05 01:31:10

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: agm005222079).

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 agm005222079
data_agm005222079
_cell_length_a     9.20206
_cell_length_b     9.54611
_cell_length_c     10.21548
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  101.89598
_cell_volume       878.09491
_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 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.00000 0.00000 0.50000 1.00000
  H1 H 0.26419 0.59483 0.12157 1.00000
  H2 H 0.76419 0.09483 0.37843 1.00000
  H3 H 0.73581 0.40517 0.87843 1.00000
  H4 H 0.23581 0.90517 0.62157 1.00000
  H5 H 0.27135 0.63900 0.96620 1.00000
  H6 H 0.77135 0.13900 0.53380 1.00000
  H7 H 0.72865 0.36100 0.03380 1.00000
  H8 H 0.22865 0.86100 0.46620 1.00000
  H9 H 0.19409 0.47201 0.01054 1.00000
  H10 H 0.69409 0.97201 0.48946 1.00000
  H11 H 0.80591 0.52799 0.98946 1.00000
  H12 H 0.30591 0.02799 0.51054 1.00000
  H13 H 0.50700 0.44192 0.73542 1.00000
  H14 H 0.00700 0.94192 0.76458 1.00000
  H15 H 0.49300 0.55808 0.26458 1.00000
  H16 H 0.99300 0.05808 0.23542 1.00000
  H17 H 0.33736 0.46488 0.76543 1.00000
  H18 H 0.83736 0.96488 0.73457 1.00000
  H19 H 0.66264 0.53512 0.23457 1.00000
  H20 H 0.16264 0.03512 0.26543 1.00000
  H21 H 0.38374 0.30991 0.80262 1.00000
  H22 H 0.88374 0.80991 0.69738 1.00000
  H23 H 0.61626 0.69009 0.19738 1.00000
  H24 H 0.11626 0.19009 0.30262 1.00000
  H25 H 0.35167 0.30381 0.17172 1.00000
  H26 H 0.85167 0.80381 0.32828 1.00000
  H27 H 0.64833 0.69619 0.82828 1.00000
  H28 H 0.14833 0.19619 0.67172 1.00000
  H29 H 0.34442 0.22189 0.02770 1.00000
  H30 H 0.84442 0.72189 0.47230 1.00000
  H31 H 0.65558 0.77811 0.97230 1.00000
  H32 H 0.15558 0.27811 0.52770 1.00000
  H33 H 0.49420 0.23714 0.11979 1.00000
  H34 H 0.99420 0.73714 0.38021 1.00000
  H35 H 0.50580 0.76286 0.88021 1.00000
  H36 H 0.00580 0.26286 0.61979 1.00000
  H37 H 0.95805 0.25106 0.03711 1.00000
  H38 H 0.45805 0.75106 0.46289 1.00000
  H39 H 0.04195 0.74894 0.96289 1.00000
  H40 H 0.54195 0.24894 0.53711 1.00000
  H41 H 0.97767 0.31589 0.88885 1.00000
  H42 H 0.47767 0.81589 0.61115 1.00000
  H43 H 0.02233 0.68411 0.11115 1.00000
  H44 H 0.52233 0.18411 0.38885 1.00000
  H45 H 0.08745 0.21174 0.94011 1.00000
  H46 H 0.58745 0.71174 0.55989 1.00000
  H47 H 0.91255 0.78826 0.05989 1.00000
  H48 H 0.41255 0.28826 0.44011 1.00000
  H49 H 0.07327 0.52574 0.71042 1.00000
  H50 H 0.57327 0.02574 0.78958 1.00000
  H51 H 0.92673 0.47426 0.28958 1.00000
  H52 H 0.42673 0.97426 0.21042 1.00000
  H53 H 0.20120 0.67153 0.73953 1.00000
  H54 H 0.70120 0.17153 0.76047 1.00000
  H55 H 0.79880 0.32847 0.26047 1.00000
  H56 H 0.29880 0.82847 0.23953 1.00000
  H57 H 0.19062 0.59332 0.59551 1.00000
  H58 H 0.69062 0.09332 0.90449 1.00000
  H59 H 0.80938 0.40668 0.40449 1.00000
  H60 H 0.30938 0.90668 0.09551 1.00000
  N1 N 0.25287 0.40256 0.35597 1.00000
  N2 N 0.75287 0.90256 0.14403 1.00000
  N3 N 0.74713 0.59744 0.64403 1.00000
  N4 N 0.24713 0.09744 0.85597 1.00000
  N5 N 0.22335 0.51774 0.35113 1.00000
  N6 N 0.72335 0.01774 0.14887 1.00000
  N7 N 0.77665 0.48226 0.64887 1.00000
  N8 N 0.27665 0.98226 0.85113 1.00000
  N9 N 0.19450 0.63376 0.34494 1.00000
  N10 N 0.69450 0.13376 0.15506 1.00000
  N11 N 0.80550 0.36624 0.65506 1.00000
  N12 N 0.30550 0.86624 0.84494 1.00000
  N13 N 0.28060 0.55829 0.02963 1.00000
  N14 N 0.78060 0.05829 0.47037 1.00000
  N15 N 0.71940 0.44171 0.97037 1.00000
  N16 N 0.21940 0.94171 0.52963 1.00000
  N17 N 0.42207 0.41881 0.80158 1.00000
  N18 N 0.92207 0.91881 0.69842 1.00000
  N19 N 0.57793 0.58119 0.19842 1.00000
  N20 N 0.07793 0.08119 0.30158 1.00000
  N21 N 0.41268 0.28931 0.09069 1.00000
  N22 N 0.91268 0.78931 0.40931 1.00000
  N23 N 0.58732 0.71069 0.90931 1.00000
  N24 N 0.08732 0.21069 0.59069 1.00000
  N25 N 0.03592 0.29254 0.96837 1.00000
  N26 N 0.53592 0.79254 0.53163 1.00000
  N27 N 0.96408 0.70746 0.03163 1.00000
  N28 N 0.46408 0.20746 0.46837 1.00000
  N29 N 0.18179 0.57359 0.69398 1.00000
  N30 N 0.68179 0.07359 0.80602 1.00000
  N31 N 0.81821 0.42641 0.30602 1.00000
  N32 N 0.31821 0.92641 0.19398 1.00000

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