Na2Tl7Bi3

Alexandria ALEX

Alex-ID: agm025901966 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na2Tl7Bi3

Alex-ID

agm025901966

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

385.46

Å³

晶胞参数 a

6.4052

晶胞参数 b

6.6804

晶胞参数 c

9.1792

α 角

95.28

β 角

99.65

γ 角

90.44

组成

元素组成（原子分数）

组成信息

化学式

Na2Tl7Bi3

2.00 · 16.7%

7.00 · 58.3%

3.00 · 25.0%

能量与稳定性

凸包上方能量

0.0603

eV/atom

形成能

-0.0674

eV/atom

校正后总能量

-31.6535

原始总能量

-31.6535

电子结构

间接带隙

0.0000

直接带隙

0.0409

费米能级态密度

4.6017

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C7_811_spg2

分解产物

Tl5Bi NaTl2Bi Tl2Bi

计算时间

2025-05-17 03:15:03

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: agm025901966).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm025901966
data_agm025901966
_cell_length_a     6.40523
_cell_length_b     6.68037
_cell_length_c     9.17919
_cell_angle_alpha  95.28186
_cell_angle_beta   99.65332
_cell_angle_gamma  90.43512
_cell_volume       385.45933
_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 0.43430 0.24386 0.17361 1.00000
  Na2 Na 0.56570 0.75614 0.82639 1.00000
  Tl1 Tl 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.94369 0.07689 0.33992 1.00000
  Tl3 Tl 0.88612 0.53765 0.15611 1.00000
  Tl4 Tl 0.39153 0.73959 0.18524 1.00000
  Tl5 Tl 0.05631 0.92311 0.66008 1.00000
  Tl6 Tl 0.60847 0.26041 0.81476 1.00000
  Tl7 Tl 0.11388 0.46235 0.84389 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
  Bi2 Bi 0.24991 0.50591 0.47985 1.00000
  Bi3 Bi 0.75009 0.49409 0.52015 1.00000

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