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Nd4Si2Bi

Alexandria ALEX

Alex-ID: agm003458083 · 空间群: I4_1/amd (#141)

Alexandria Database API

基础信息

化学式
Nd4Si2Bi
Alex-ID
agm003458083
元素数
3
位点数
14
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
456.93
ų
晶胞参数 a
8.4011
Å
晶胞参数 b
8.4013
Å
晶胞参数 c
8.4070
Å
α 角
109.41
°
β 角
109.41
°
γ 角
109.57
°

组成

元素组成（原子分数）
组成信息
化学式
Nd4Si2Bi
Nd
8.00 · 57.1%
Si
4.00 · 28.6%
Bi
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1673
eV/atom
形成能
-0.5669
eV/atom
校正后总能量
-75.5698
eV
原始总能量
-75.5698
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
11.2798
总磁矩
0.0043
μB

其他信息

原型 ID

AB2C4_191_spg122

分解产物

Nd3Si2 Nd5Bi3 NdSi

计算时间

2022-02-19 20:05:48.573263

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: agm003458083).

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 agm003458083
data_agm003458083
_cell_length_a     8.40106
_cell_length_b     8.40126
_cell_length_c     8.40700
_cell_angle_alpha  109.40501
_cell_angle_beta   109.40984
_cell_angle_gamma  109.57052
_cell_volume       456.92804
_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
  Nd1 Nd 0.91548 0.23591 0.32060 1.00000
  Nd2 Nd 0.33432 0.51409 0.17919 1.00000
  Nd3 Nd 0.91531 0.59488 0.67940 1.00000
  Nd4 Nd 0.76411 0.08433 0.67920 1.00000
  Nd5 Nd 0.40513 0.08491 0.32079 1.00000
  Nd6 Nd 0.33489 0.15512 0.82080 1.00000
  Nd7 Nd 0.48590 0.66547 0.82061 1.00000
  Nd8 Nd 0.84487 0.66530 0.17942 1.00000
  Si1 Si 0.62523 0.37500 0.75022 1.00000
  Si2 Si 0.62476 0.87500 0.24976 1.00000
  Si3 Si 0.62500 0.37523 0.25023 1.00000
  Si4 Si 0.12501 0.37477 0.74977 1.00000
  Bi1 Bi 0.25008 0.75007 0.50000 1.00000
  Bi2 Bi 0.99990 0.99992 0.99999 1.00000
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