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K4TlBi2

Alexandria ALEX

Alex-ID: agm095970185 · 空间群: P1 (#1)

基础信息

化学式
K4TlBi2
Alex-ID
agm095970185
元素数
3
位点数
7
空间群
P1 (#1)
晶系
triclinic
体积
297.14
ų
晶胞参数 a
4.3174
Å
晶胞参数 b
6.5190
Å
晶胞参数 c
11.7581
Å
α 角
93.67
°
β 角
106.09
°
γ 角
108.59
°

组成

元素组成(原子分数)
组成信息
化学式
K4TlBi2
K
4.00 · 57.1%
Tl
1.00 · 14.3%
Bi
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0668
eV/atom
形成能
-0.2603
eV/atom
校正后总能量
-16.3590
eV
原始总能量
-16.3590
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
3.6945
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_6195_spg160

分解产物

K3Tl3Bi2 K3Bi KBi

计算时间

2025-04-10 20:57:08

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: agm095970185).

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 agm095970185
data_agm095970185
_cell_length_a     4.31743
_cell_length_b     6.51902
_cell_length_c     11.75805
_cell_angle_alpha  93.66787
_cell_angle_beta   106.09315
_cell_angle_gamma  108.58649
_cell_volume       297.13663
_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
  K1 K 0.26071 0.52253 0.82364 1.00000
  K2 K 0.15802 0.04515 0.36357 1.00000
  K3 K 0.82870 0.94781 0.64018 1.00000
  K4 K 0.49472 0.48809 0.19095 1.00000
  Tl1 Tl 0.63519 0.11639 0.92918 1.00000
  Bi1 Bi 0.11154 0.87531 0.05305 1.00000
  Bi2 Bi 0.01112 0.50472 0.49944 1.00000
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