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NaTl5CdBi2

Alexandria ALEX

Alex-ID: agm005154889 · 空间群: Cmc2_1 (#36)

基础信息

化学式
NaTl5CdBi2
Alex-ID
agm005154889
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
566.58
ų
晶胞参数 a
4.9313
Å
晶胞参数 b
9.3225
Å
晶胞参数 c
12.7793
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.34
°

组成

元素组成(原子分数)
组成信息
化学式
NaTl5CdBi2
Na
2.00 · 11.1%
Tl
10.00 · 55.6%
Cd
2.00 · 11.1%
Bi
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.0915
eV/atom
形成能
-0.0112
eV/atom
校正后总能量
-43.8735
eV
原始总能量
-43.8735
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1228
eV
费米能级态密度
7.9596
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_257_spg36

分解产物

Tl5Bi NaCdBi

计算时间

2023-01-16 12:42:05.790644

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: agm005154889).

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 agm005154889
data_agm005154889
_cell_length_a     4.93133
_cell_length_b     9.32254
_cell_length_c     12.77929
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.33631
_cell_volume       566.57564
_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 0.52772 0.05543 0.89916 1.00000
  Na2 Na 0.47228 0.94457 0.39916 1.00000
  Tl1 Tl 0.31817 0.63635 0.08859 1.00000
  Tl2 Tl 0.73005 0.46009 0.89609 1.00000
  Tl3 Tl 0.48880 0.97760 0.65913 1.00000
  Tl4 Tl 0.29380 0.58759 0.67788 1.00000
  Tl5 Tl 0.06637 0.13274 0.52190 1.00000
  Tl6 Tl 0.68183 0.36365 0.58859 1.00000
  Tl7 Tl 0.26995 0.53991 0.39609 1.00000
  Tl8 Tl 0.51120 0.02240 0.15913 1.00000
  Tl9 Tl 0.70620 0.41241 0.17788 1.00000
  Tl10 Tl 0.93363 0.86726 0.02190 1.00000
  Cd1 Cd 0.87653 0.75307 0.52606 1.00000
  Cd2 Cd 0.12347 0.24693 0.02606 1.00000
  Bi1 Bi 0.89473 0.78947 0.77822 1.00000
  Bi2 Bi 0.12303 0.24607 0.77694 1.00000
  Bi3 Bi 0.10527 0.21053 0.27822 1.00000
  Bi4 Bi 0.87697 0.75393 0.27694 1.00000
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