ZnH6C(IN)3

Alexandria ALEX

Alex-ID: agm006324367 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

ZnH6C(IN)3

Alex-ID

agm006324367

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

280.43

Å³

晶胞参数 a

4.3262

晶胞参数 b

8.1225

晶胞参数 c

8.1040

α 角

80.08

β 角

90.47

γ 角

88.82

组成

元素组成（原子分数）

组成信息

化学式

ZnH6C(IN)3

1.00 · 7.1%

6.00 · 42.9%

1.00 · 7.1%

3.00 · 21.4%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5430

eV/atom

校正后总能量

-66.0497

原始总能量

-66.0497

电子结构

间接带隙

2.5249

直接带隙

2.5263

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC3D3E6_19_spg1

分解产物

ZnH6C(IN)3

计算时间

2024-02-24 15:33:07

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: agm006324367).

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 agm006324367
data_agm006324367
_cell_length_a     4.32624
_cell_length_b     8.12246
_cell_length_c     8.10400
_cell_angle_alpha  80.07684
_cell_angle_beta   90.47139
_cell_angle_gamma  88.82328
_cell_volume       280.43276
_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 0.51150 0.40523 0.43700 1.00000
  H1 H 0.13767 0.77452 0.94490 1.00000
  H2 H 0.81634 0.99356 0.24686 1.00000
  H3 H 0.03422 0.21437 0.84354 1.00000
  H4 H 0.15054 0.94758 0.78374 1.00000
  H5 H 0.85706 0.23698 0.02947 1.00000
  H6 H 0.85899 0.79840 0.18685 1.00000
  C1 C 0.97799 0.99424 0.00704 1.00000
  I1 I 0.52133 0.08233 0.51899 1.00000
  I2 I 0.01349 0.53249 0.57808 1.00000
  I3 I 0.53321 0.51032 0.11539 1.00000
  N1 N 0.07995 0.89648 0.90088 1.00000
  N2 N 0.89086 0.92409 0.16071 1.00000
  N3 N 0.96555 0.16046 0.95958 1.00000

获取直接链接