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Nd3BiS2

Alexandria ALEX

Alex-ID: agm005804443 · 空间群: Imma (#74)

基础信息

化学式
Nd3BiS2
Alex-ID
agm005804443
元素数
3
位点数
12
空间群
Imma (#74)
晶系
orthorhombic
体积
369.39
ų
晶胞参数 a
8.6721
Å
晶胞参数 b
8.0766
Å
晶胞参数 c
8.0766
Å
α 角
55.15
°
β 角
57.53
°
γ 角
57.53
°

组成

元素组成(原子分数)
组成信息
化学式
Nd3BiS2
Nd
6.00 · 50.0%
Bi
2.00 · 16.7%
S
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.3807
eV/atom
形成能
-1.5023
eV/atom
校正后总能量
-70.9332
eV
原始总能量
-68.2794
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0212
eV
费米能级态密度
7.8455
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1007_spg74

分解产物

NdBi NdS

计算时间

2023-08-25 03:24:07.075610

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: agm005804443).

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 agm005804443
data_agm005804443
_cell_length_a     8.67206
_cell_length_b     8.07664
_cell_length_c     8.07664
_cell_angle_alpha  55.14606
_cell_angle_beta   57.52982
_cell_angle_gamma  57.52982
_cell_volume       369.39225
_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 1.00000 0.72990 0.27010 1.00000
  Nd2 Nd 0.00000 0.27010 0.72990 1.00000
  Nd3 Nd 0.50000 0.77010 0.22990 1.00000
  Nd4 Nd 0.50000 0.00000 0.50000 1.00000
  Nd5 Nd 0.50000 0.50000 0.00000 1.00000
  Nd6 Nd 0.50000 0.22990 0.77010 1.00000
  Bi1 Bi 0.16093 0.25000 0.25000 1.00000
  Bi2 Bi 0.83907 0.75000 0.75000 1.00000
  S1 S 0.27439 0.94033 0.94033 1.00000
  S2 S 0.34496 0.44033 0.44033 1.00000
  S3 S 0.65504 0.55967 0.55967 1.00000
  S4 S 0.72561 0.05967 0.05967 1.00000
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