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Na12CdBi7

Alexandria ALEX

Alex-ID: agm003702452 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Na12CdBi7
Alex-ID
agm003702452
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
675.37
ų
晶胞参数 a
8.8103
Å
晶胞参数 b
8.8103
Å
晶胞参数 c
8.8103
Å
α 角
95.06
°
β 角
95.06
°
γ 角
95.06
°

组成

元素组成（原子分数）
组成信息
化学式
Na12CdBi7
Na
12.00 · 60.0%
Cd
1.00 · 5.0%
Bi
7.00 · 35.0%

能量与稳定性

凸包上方能量
0.1569
eV/atom
形成能
-0.1764
eV/atom
校正后总能量
-47.4476
eV
原始总能量
-47.4476
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
10.4954
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C12_27_spg148

分解产物

Na3Bi NaCdBi NaBi

计算时间

2022-04-13 19:08:52.407555

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: agm003702452).

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 agm003702452
data_agm003702452
_cell_length_a     8.81029
_cell_length_b     8.81029
_cell_length_c     8.81029
_cell_angle_alpha  95.05755
_cell_angle_beta   95.05755
_cell_angle_gamma  95.05755
_cell_volume       675.37278
_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
  Na1 Na 0.73130 0.22208 0.84335 1.00000
  Na2 Na 0.77792 0.15665 0.26870 1.00000
  Na3 Na 0.44445 0.15638 0.41073 1.00000
  Na4 Na 0.84362 0.58927 0.55555 1.00000
  Na5 Na 0.15665 0.26870 0.77792 1.00000
  Na6 Na 0.58927 0.55555 0.84362 1.00000
  Na7 Na 0.41073 0.44445 0.15638 1.00000
  Na8 Na 0.84335 0.73130 0.22208 1.00000
  Na9 Na 0.15638 0.41073 0.44445 1.00000
  Na10 Na 0.55555 0.84362 0.58927 1.00000
  Na11 Na 0.22208 0.84335 0.73130 1.00000
  Na12 Na 0.26870 0.77792 0.15665 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.98163 0.62917 0.89129 1.00000
  Bi2 Bi 0.37083 0.10871 0.01837 1.00000
  Bi3 Bi 0.10871 0.01837 0.37083 1.00000
  Bi4 Bi 0.50000 0.50000 0.50000 1.00000
  Bi5 Bi 0.89129 0.98163 0.62917 1.00000
  Bi6 Bi 0.62917 0.89129 0.98163 1.00000
  Bi7 Bi 0.01837 0.37083 0.10871 1.00000
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