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BaZnCdBi3

Alexandria ALEX

Alex-ID: agm005044352 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
BaZnCdBi3
Alex-ID
agm005044352
元素数
4
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
445.12
ų
晶胞参数 a
7.0655
Å
晶胞参数 b
7.1102
Å
晶胞参数 c
9.5470
Å
α 角
111.86
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
BaZnCdBi3
Ba
2.00 · 16.7%
Zn
2.00 · 16.7%
Cd
2.00 · 16.7%
Bi
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.1496
eV/atom
形成能
-0.2036
eV/atom
校正后总能量
-33.9783
eV
原始总能量
-33.9783
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0639
eV
费米能级态密度
4.5050
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD3_370_spg63

分解产物

BaCdBi2 Ba4Zn51 Ba2Cd3Bi4 Bi

计算时间

2022-07-07 20:08:37.357625

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: agm005044352).

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 agm005044352
data_agm005044352
_cell_length_a     7.06545
_cell_length_b     7.11020
_cell_length_c     9.54701
_cell_angle_alpha  111.86237
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       445.11821
_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 0.75000 0.30306 0.60612 1.00000
  Ba2 Ba 0.25000 0.69694 0.39388 1.00000
  Zn1 Zn 0.25000 0.41070 0.82140 1.00000
  Zn2 Zn 0.75000 0.58930 0.17860 1.00000
  Cd1 Cd 0.25000 0.09956 0.19912 1.00000
  Cd2 Cd 0.75000 0.90044 0.80088 1.00000
  Bi1 Bi 0.25000 0.25939 0.51878 1.00000
  Bi2 Bi 0.00000 0.25883 1.00000 1.00000
  Bi3 Bi 0.50000 0.74117 0.00000 1.00000
  Bi4 Bi 0.50000 0.25883 1.00000 1.00000
  Bi5 Bi 0.00000 0.74117 0.00000 1.00000
  Bi6 Bi 0.75000 0.74061 0.48122 1.00000
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