ZnH8C4(NO3)2

Alexandria ALEX

Alex-ID: agm006226473 · 空间群: Pnna (#52)

Alexandria Database API

基础信息

化学式

ZnH8C4(NO3)2

Alex-ID

agm006226473

元素数

位点数

空间群

Pnna (#52)

晶系

orthorhombic

体积

915.93

Å³

晶胞参数 a

6.5813

晶胞参数 b

11.2029

晶胞参数 c

12.4226

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

ZnH8C4(NO3)2

4.00 · 4.8%

32.00 · 38.1%

16.00 · 19.0%

8.00 · 9.5%

24.00 · 28.6%

能量与稳定性

凸包上方能量

0.5615

eV/atom

形成能

-0.5930

eV/atom

校正后总能量

-488.7987

原始总能量

-471.9437

电子结构

间接带隙

0.7483

直接带隙

0.7483

费米能级态密度

-0.5946

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4D6E8_1_spg52

分解产物

ZnH3CNO3 H5CNO3 C

计算时间

2023-11-03 04:46:30

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: agm006226473).

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 agm006226473
data_agm006226473
_cell_length_a     6.58135
_cell_length_b     11.20295
_cell_length_c     12.42262
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       915.92606
_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 0.84735 0.75000 0.75000 1.00000
  Zn2 Zn 0.65265 0.25000 0.75000 1.00000
  Zn3 Zn 0.15265 0.25000 0.25000 1.00000
  Zn4 Zn 0.34735 0.75000 0.25000 1.00000
  H1 H 0.25000 0.50000 0.03351 1.00000
  H2 H 0.53827 0.63382 0.47339 1.00000
  H3 H 0.25000 0.00000 0.46649 1.00000
  H4 H 0.75000 0.50000 0.02643 1.00000
  H5 H 0.03827 0.86618 0.97339 1.00000
  H6 H 0.87857 0.47198 0.81228 1.00000
  H7 H 0.59926 0.17052 0.39512 1.00000
  H8 H 0.09926 0.32948 0.89512 1.00000
  H9 H 0.62143 0.52802 0.81228 1.00000
  H10 H 0.03827 0.63382 0.52661 1.00000
  H11 H 0.87857 0.02802 0.68772 1.00000
  H12 H 0.40074 0.82948 0.60488 1.00000
  H13 H 0.96173 0.13382 0.02661 1.00000
  H14 H 0.40074 0.67052 0.89512 1.00000
  H15 H 0.62143 0.97198 0.68772 1.00000
  H16 H 0.12143 0.97198 0.31228 1.00000
  H17 H 0.46173 0.36618 0.52661 1.00000
  H18 H 0.37857 0.02802 0.31228 1.00000
  H19 H 0.90074 0.67052 0.10488 1.00000
  H20 H 0.37857 0.47198 0.18772 1.00000
  H21 H 0.25000 0.50000 0.97357 1.00000
  H22 H 0.96173 0.36618 0.47339 1.00000
  H23 H 0.75000 0.00000 0.53351 1.00000
  H24 H 0.75000 0.50000 0.96649 1.00000
  H25 H 0.25000 0.00000 0.52643 1.00000
  H26 H 0.53827 0.86618 0.02661 1.00000
  H27 H 0.75000 0.00000 0.47357 1.00000
  H28 H 0.90074 0.82948 0.39512 1.00000
  H29 H 0.59926 0.32948 0.10488 1.00000
  H30 H 0.09926 0.17052 0.60488 1.00000
  H31 H 0.46173 0.13382 0.97339 1.00000
  H32 H 0.12143 0.52802 0.18772 1.00000
  C1 C 0.75000 0.00000 0.19096 1.00000
  C2 C 0.75000 0.50000 0.30904 1.00000
  C3 C 0.25000 0.50000 0.69096 1.00000
  C4 C 0.75000 0.00000 0.74349 1.00000
  C5 C 0.51419 0.22585 0.98736 1.00000
  C6 C 0.51419 0.27415 0.51264 1.00000
  C7 C 0.48581 0.77415 0.01264 1.00000
  C8 C 0.25000 0.00000 0.80904 1.00000
  C9 C 0.48581 0.72585 0.48736 1.00000
  C10 C 0.98581 0.77415 0.98736 1.00000
  C11 C 0.01419 0.27415 0.48736 1.00000
  C12 C 0.98581 0.72585 0.51264 1.00000
  C13 C 0.25000 0.50000 0.24349 1.00000
  C14 C 0.75000 0.50000 0.75651 1.00000
  C15 C 0.01419 0.22585 0.01264 1.00000
  C16 C 0.25000 0.00000 0.25651 1.00000
  N1 N 0.20422 0.44756 0.79048 1.00000
  N2 N 0.29578 0.55244 0.79048 1.00000
  N3 N 0.79578 0.55244 0.20952 1.00000
  N4 N 0.29578 0.94756 0.70952 1.00000
  N5 N 0.20422 0.05244 0.70952 1.00000
  N6 N 0.70422 0.05244 0.29048 1.00000
  N7 N 0.70422 0.44756 0.20952 1.00000
  N8 N 0.79578 0.94756 0.29048 1.00000
  O1 O 0.04341 0.24830 0.90904 1.00000
  O2 O 0.18732 0.40469 0.30507 1.00000
  O3 O 0.68732 0.40469 0.69493 1.00000
  O4 O 0.45731 0.79930 0.41466 1.00000
  O5 O 0.54341 0.24830 0.09096 1.00000
  O6 O 0.04269 0.29930 0.08534 1.00000
  O7 O 0.31268 0.90469 0.19493 1.00000
  O8 O 0.81268 0.90469 0.80507 1.00000
  O9 O 0.04341 0.25170 0.59096 1.00000
  O10 O 0.45659 0.75170 0.90904 1.00000
  O11 O 0.95659 0.74830 0.40904 1.00000
  O12 O 0.54341 0.25170 0.40904 1.00000
  O13 O 0.45659 0.74830 0.59096 1.00000
  O14 O 0.95731 0.79930 0.58534 1.00000
  O15 O 0.04269 0.20070 0.41466 1.00000
  O16 O 0.68732 0.09531 0.80507 1.00000
  O17 O 0.54269 0.20070 0.58534 1.00000
  O18 O 0.54269 0.29930 0.91466 1.00000
  O19 O 0.31268 0.59531 0.30507 1.00000
  O20 O 0.95659 0.75170 0.09096 1.00000
  O21 O 0.18732 0.09531 0.19493 1.00000
  O22 O 0.45731 0.70070 0.08534 1.00000
  O23 O 0.81268 0.59531 0.69493 1.00000
  O24 O 0.95731 0.70070 0.91466 1.00000

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