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CsNp2Bi9

Alexandria ALEX

Alex-ID: agm101857072 · 空间群: P6/mmm (#191)

Alexandria Database API

基础信息

化学式
CsNp2Bi9
Alex-ID
agm101857072
元素数
3
位点数
12
空间群
P6/mmm (#191)
晶系
hexagonal
体积
406.85
ų
晶胞参数 a
10.6701
Å
晶胞参数 b
10.6701
Å
晶胞参数 c
4.1245
Å
α 角
90.00
°
β 角
90.00
°
γ 角
119.95
°

组成

元素组成（原子分数）
组成信息
化学式
CsNp2Bi9
Cs
1.00 · 8.3%
Np
2.00 · 16.7%
Bi
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0723
eV/atom
形成能
-0.0486
eV/atom
校正后总能量
-62.2501
eV
原始总能量
-62.2501
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
21.3136
总磁矩
7.6566
μB

其他信息

原型 ID

AB2C9_8_spg191

分解产物

CsBi2 Np2Bi Bi

计算时间

2025-05-19 09:45:27

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: agm101857072).

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 agm101857072
data_agm101857072
_cell_length_a     10.67010
_cell_length_b     10.67010
_cell_length_c     4.12451
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.95498
_cell_volume       406.85271
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  Np1 Np 0.33323 0.66677 0.00000 1.00000
  Np2 Np 0.66677 0.33323 0.00000 1.00000
  Bi1 Bi 0.19366 0.80634 0.50000 1.00000
  Bi2 Bi 0.00000 0.50000 0.00000 1.00000
  Bi3 Bi 0.50000 0.50000 0.00000 1.00000
  Bi4 Bi 0.19399 0.38774 0.50000 1.00000
  Bi5 Bi 0.80634 0.19366 0.50000 1.00000
  Bi6 Bi 0.38774 0.19399 0.50000 1.00000
  Bi7 Bi 0.80601 0.61226 0.50000 1.00000
  Bi8 Bi 0.50000 0.00000 0.00000 1.00000
  Bi9 Bi 0.61226 0.80601 0.50000 1.00000
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