Cs4ZnH6

Alexandria ALEX

Alex-ID: agm006108397 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Cs4ZnH6

Alex-ID

agm006108397

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

597.62

Å³

晶胞参数 a

6.2085

晶胞参数 b

7.1886

晶胞参数 c

15.3907

α 角

76.10

β 角

78.36

γ 角

64.42

组成

元素组成（原子分数）

组成信息

化学式

Cs4ZnH6

8.00 · 36.4%

2.00 · 9.1%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0434

eV/atom

形成能

-0.2459

eV/atom

校正后总能量

-53.6947

原始总能量

-53.6947

电子结构

间接带隙

2.8834

直接带隙

2.8984

费米能级态密度

0.0000

总磁矩

0.0005

μB

其他信息

原型 ID

AB4C6_256_spg8

分解产物

Cs2ZnH4 CsH

计算时间

2023-07-11 11:40:41.957610

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: agm006108397).

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 agm006108397
data_agm006108397
_cell_length_a     6.20848
_cell_length_b     7.18861
_cell_length_c     15.39070
_cell_angle_alpha  76.09649
_cell_angle_beta   78.36387
_cell_angle_gamma  64.41642
_cell_volume       597.62056
_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
  Cs1 Cs 0.44285 0.00188 0.61215 1.00000
  Cs2 Cs 0.94313 0.50188 0.11215 1.00000
  Cs3 Cs 0.93666 0.20132 0.42590 1.00000
  Cs4 Cs 0.43613 0.70132 0.92590 1.00000
  Cs5 Cs 0.11780 0.59782 0.66592 1.00000
  Cs6 Cs 0.61846 0.09782 0.16592 1.00000
  Cs7 Cs 0.76176 0.16635 0.81160 1.00000
  Cs8 Cs 0.26029 0.66635 0.31160 1.00000
  Zn1 Zn 0.63855 0.80684 0.41495 1.00000
  Zn2 Zn 0.13966 0.30684 0.91495 1.00000
  H1 H 0.40782 0.55657 0.12829 1.00000
  H2 H 0.90732 0.05657 0.62829 1.00000
  H3 H 0.42270 0.73446 0.47479 1.00000
  H4 H 0.36806 0.23446 0.97479 1.00000
  H5 H 0.52055 0.07176 0.39058 1.00000
  H6 H 0.01711 0.57176 0.89058 1.00000
  H7 H 0.92754 0.23029 0.97545 1.00000
  H8 H 0.86672 0.73029 0.47545 1.00000
  H9 H 0.07450 0.11822 0.23435 1.00000
  H10 H 0.57293 0.61822 0.73435 1.00000
  H11 H 0.24034 0.20069 0.82023 1.00000
  H12 H 0.73874 0.70069 0.32023 1.00000

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