Cs2(AsH2)3

Alexandria ALEX

Alex-ID: agm007264341 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Cs2(AsH2)3

Alex-ID

agm007264341

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

537.54

Å³

晶胞参数 a

9.7623

晶胞参数 b

9.7623

晶胞参数 c

11.7551

α 角

58.60

β 角

58.60

γ 角

34.95

组成

元素组成（原子分数）

组成信息

化学式

Cs2(AsH2)3

4.00 · 18.2%

6.00 · 27.3%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.1058

eV/atom

形成能

-0.1651

eV/atom

校正后总能量

-73.8321

原始总能量

-73.8321

电子结构

间接带隙

0.2077

直接带隙

0.2077

费米能级态密度

-0.0368

总磁矩

2.0246

μB

其他信息

原型 ID

A2B3C6_352_spg15

分解产物

Cs3As7 CsAsH8 Cs2As3

计算时间

2024-02-09 12:00:22

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: agm007264341).

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 agm007264341
data_agm007264341
_cell_length_a     9.76226
_cell_length_b     9.76226
_cell_length_c     11.75511
_cell_angle_alpha  58.60017
_cell_angle_beta   58.60017
_cell_angle_gamma  34.94745
_cell_volume       537.53967
_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 0.66944 0.16056 0.64295 1.00000
  Cs2 Cs 0.16056 0.66944 0.14295 1.00000
  Cs3 Cs 0.33056 0.83944 0.35705 1.00000
  Cs4 Cs 0.83944 0.33056 0.85705 1.00000
  As1 As 0.09459 0.55817 0.52104 1.00000
  As2 As 0.72049 0.27951 0.25000 1.00000
  As3 As 0.44183 0.90541 0.97896 1.00000
  As4 As 0.55817 0.09459 0.02104 1.00000
  As5 As 0.90541 0.44183 0.47896 1.00000
  As6 As 0.27951 0.72049 0.75000 1.00000
  H1 H 0.22615 0.31755 0.62754 1.00000
  H2 H 0.97426 0.16291 0.16665 1.00000
  H3 H 0.30077 0.14237 0.87132 1.00000
  H4 H 0.31755 0.22615 0.12754 1.00000
  H5 H 0.14237 0.30077 0.37132 1.00000
  H6 H 0.16291 0.97426 0.66665 1.00000
  H7 H 0.77385 0.68245 0.37246 1.00000
  H8 H 0.02574 0.83709 0.83335 1.00000
  H9 H 0.69923 0.85763 0.12868 1.00000
  H10 H 0.68245 0.77385 0.87246 1.00000
  H11 H 0.85763 0.69923 0.62868 1.00000
  H12 H 0.83709 0.02574 0.33335 1.00000

获取直接链接