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CdSnH4Br

Alexandria ALEX

Alex-ID: agm007655593 · 空间群: C2/m (#12)

基础信息

化学式
CdSnH4Br
Alex-ID
agm007655593
元素数
4
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
285.14
ų
晶胞参数 a
6.8046
Å
晶胞参数 b
6.8046
Å
晶胞参数 c
7.9498
Å
α 角
64.51
°
β 角
64.51
°
γ 角
64.03
°

组成

元素组成(原子分数)
组成信息
化学式
CdSnH4Br
Cd
2.00 · 14.3%
Sn
2.00 · 14.3%
H
8.00 · 57.1%
Br
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.2000
eV/atom
形成能
-0.0324
eV/atom
校正后总能量
-39.5694
eV
原始总能量
-39.5694
eV

电子结构

间接带隙
2.1539
eV
直接带隙
2.2403
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_1139_spg12

分解产物

CdH4 SnH2 Cd(HBr)2 Sn

计算时间

2024-02-08 08:22:24

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: agm007655593).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm007655593
data_agm007655593
_cell_length_a     6.80462
_cell_length_b     6.80462
_cell_length_c     7.94984
_cell_angle_alpha  64.51182
_cell_angle_beta   64.51182
_cell_angle_gamma  64.02897
_cell_volume       285.14272
_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
  Cd1 Cd 0.13389 0.13389 0.90568 1.00000
  Cd2 Cd 0.86611 0.86611 0.09432 1.00000
  Sn1 Sn 0.76212 0.76212 0.67154 1.00000
  Sn2 Sn 0.23788 0.23788 0.32846 1.00000
  H1 H 0.17071 0.17071 0.58149 1.00000
  H2 H 0.82929 0.82929 0.41851 1.00000
  H3 H 0.13947 0.53256 0.23918 1.00000
  H4 H 0.10643 0.10643 0.28539 1.00000
  H5 H 0.46744 0.86053 0.76082 1.00000
  H6 H 0.53256 0.13947 0.23918 1.00000
  H7 H 0.89357 0.89357 0.71461 1.00000
  H8 H 0.86053 0.46744 0.76082 1.00000
  Br1 Br 0.61800 0.61800 0.19037 1.00000
  Br2 Br 0.38200 0.38200 0.80963 1.00000
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