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Ba8CdIn4

Alexandria ALEX

Alex-ID: agm097360932 · 空间群: Pm (#6)

基础信息

化学式
Ba8CdIn4
Alex-ID
agm097360932
元素数
3
位点数
13
空间群
Pm (#6)
晶系
monoclinic
体积
590.96
ų
晶胞参数 a
5.6881
Å
晶胞参数 b
10.1760
Å
晶胞参数 c
11.9572
Å
α 角
121.37
°
β 角
90.10
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ba8CdIn4
Ba
8.00 · 61.5%
Cd
1.00 · 7.7%
In
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.0815
eV/atom
形成能
-0.2382
eV/atom
校正后总能量
-30.4805
eV
原始总能量
-30.4805
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
16.8107
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1802_spg8

分解产物

Ba2In Ba3CdIn BaIn

计算时间

2025-06-12 14:27:45

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: agm097360932).

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 agm097360932
data_agm097360932
_cell_length_a     5.68808
_cell_length_b     10.17604
_cell_length_c     11.95716
_cell_angle_alpha  121.36548
_cell_angle_beta   90.10194
_cell_angle_gamma  90.01023
_cell_volume       590.96282
_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 0.80557 0.85628 0.28799 1.00000
  Ba2 Ba 0.80785 0.27373 0.11374 1.00000
  Ba3 Ba 0.80761 0.28121 0.62600 1.00000
  Ba4 Ba 0.80749 0.89553 0.68419 1.00000
  Ba5 Ba 0.30654 0.19685 0.33574 1.00000
  Ba6 Ba 0.30660 0.61600 0.36069 1.00000
  Ba7 Ba 0.30811 0.62645 0.76803 1.00000
  Ba8 Ba 0.30848 0.30390 0.88767 1.00000
  Cd1 Cd 0.30823 0.02477 0.98247 1.00000
  In1 In 0.80921 0.86468 0.98752 1.00000
  In2 In 0.80973 0.55039 0.96668 1.00000
  In3 In 0.80741 0.48649 0.46575 1.00000
  In4 In 0.30716 0.02373 0.53353 1.00000
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