导航

HEAS Data Platform · 材料科学计算数据库

Li4Nd3Bi4

Alexandria ALEX

Alex-ID: agm002284802 · 空间群: Immm (#71)

基础信息

化学式
Li4Nd3Bi4
Alex-ID
agm002284802
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
289.74
ų
晶胞参数 a
4.5169
Å
晶胞参数 b
8.3920
Å
晶胞参数 c
9.0079
Å
α 角
117.77
°
β 角
104.52
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Li4Nd3Bi4
Nd
3.00 · 27.3%
Bi
4.00 · 36.4%
Li
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.0358
eV/atom
形成能
-0.7063
eV/atom
校正后总能量
-45.2650
eV
原始总能量
-45.2650
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0177
eV
费米能级态密度
3.8641
总磁矩
0.3898
μB

其他信息

原型 ID

A3B4C4_1_spg71

分解产物

Li3NdBi2 LiNdBi NdBi

计算时间

2019-01-10 20:20:19

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: agm002284802).

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 agm002284802
data_agm002284802
_cell_length_a     4.51690
_cell_length_b     8.39195
_cell_length_c     9.00787
_cell_angle_alpha  117.76877
_cell_angle_beta   104.52348
_cell_angle_gamma  90.00076
_cell_volume       289.73722
_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 0.50000 0.00000 0.00000 1.00000
  Nd2 Nd 0.38515 0.38499 0.77005 1.00000
  Nd3 Nd 0.61485 0.61501 0.22995 1.00000
  Bi1 Bi 0.00001 0.27955 0.00002 1.00000
  Bi2 Bi 0.99999 0.72045 0.99998 1.00000
  Bi3 Bi 0.27653 0.77658 0.55312 1.00000
  Bi4 Bi 0.72347 0.22342 0.44688 1.00000
  Li1 Li 0.82232 0.00980 0.64461 1.00000
  Li2 Li 0.17768 0.99020 0.35539 1.00000
  Li3 Li 0.17771 0.36526 0.35545 1.00000
  Li4 Li 0.82229 0.63474 0.64455 1.00000
获取直接链接