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Ba2Nd2Bi3

Alexandria ALEX

Alex-ID: agm009976355 · 空间群: I2_13 (#199)

Alexandria Database API

基础信息

化学式
Ba2Nd2Bi3
Alex-ID
agm009976355
元素数
3
位点数
14
空间群
I2_13 (#199)
晶系
cubic
体积
521.65
ų
晶胞参数 a
8.7835
Å
晶胞参数 b
8.7835
Å
晶胞参数 c
8.7835
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Ba2Nd2Bi3
Ba
4.00 · 28.6%
Nd
4.00 · 28.6%
Bi
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0611
eV/atom
形成能
-0.8457
eV/atom
校正后总能量
-61.9067
eV
原始总能量
-61.9067
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.9116
总磁矩
1.2013
μB

其他信息

原型 ID

A2B2C3_117_spg199

分解产物

Ba3Bi2 Nd5Bi3 NdBi

计算时间

2024-05-03 12:41:02.120061

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: agm009976355).

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 agm009976355
data_agm009976355
_cell_length_a     8.78347
_cell_length_b     8.78347
_cell_length_c     8.78347
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       521.64701
_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 0.84418 0.84418 0.84418 1.00000
  Ba2 Ba 0.65582 0.50000 0.00000 1.00000
  Ba3 Ba 0.00000 0.65582 0.50000 1.00000
  Ba4 Ba 0.50000 0.00000 0.65582 1.00000
  Nd1 Nd 0.14012 0.50000 0.00000 1.00000
  Nd2 Nd 0.35988 0.35988 0.35988 1.00000
  Nd3 Nd 0.00000 0.14012 0.50000 1.00000
  Nd4 Nd 0.50000 0.00000 0.14012 1.00000
  Bi1 Bi 0.75000 0.35370 0.60370 1.00000
  Bi2 Bi 0.25000 0.14630 0.89630 1.00000
  Bi3 Bi 0.14630 0.89630 0.25000 1.00000
  Bi4 Bi 0.35370 0.60370 0.75000 1.00000
  Bi5 Bi 0.60370 0.75000 0.35370 1.00000
  Bi6 Bi 0.89630 0.25000 0.14630 1.00000
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