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Ba2Cd(SBr)2

Alexandria ALEX

Alex-ID: agm004540909 · 空间群: I4/mmm (#139)

基础信息

化学式
Ba2Cd(SBr)2
Alex-ID
agm004540909
元素数
4
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
223.67
ų
晶胞参数 a
5.1420
Å
晶胞参数 b
5.1420
Å
晶胞参数 c
9.2077
Å
α 角
106.21
°
β 角
106.21
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2Cd(SBr)2
Ba
2.00 · 28.6%
Cd
1.00 · 14.3%
S
2.00 · 28.6%
Br
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0790
eV/atom
形成能
-1.8404
eV/atom
校正后总能量
-29.2527
eV
原始总能量
-27.9257
eV

电子结构

间接带隙
0.2022
eV
直接带隙
1.7879
eV
费米能级态密度
0.2185
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_132_spg139

分解产物

Ba2CdS3 BaBr2 CdS

计算时间

2022-06-23 02:11:16.038774

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: agm004540909).

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 agm004540909
data_agm004540909
_cell_length_a     5.14197
_cell_length_b     5.14197
_cell_length_c     9.20773
_cell_angle_alpha  106.21369
_cell_angle_beta   106.21369
_cell_angle_gamma  90.00000
_cell_volume       223.66675
_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
  Ba1 Ba 0.38127 0.38127 0.76255 1.00000
  Ba2 Ba 0.61873 0.61873 0.23745 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  S1 S 0.00000 0.50000 0.00000 1.00000
  S2 S 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.18526 0.18526 0.37052 1.00000
  Br2 Br 0.81474 0.81474 0.62948 1.00000
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