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Ba6Li15Tl8

Alexandria ALEX

Alex-ID: agm005580751 · 空间群: Fm-3m (#225)

Alexandria Database API

基础信息

化学式
Ba6Li15Tl8
Alex-ID
agm005580751
元素数
3
位点数
29
空间群
Fm-3m (#225)
晶系
cubic
体积
836.38
ų
晶胞参数 a
10.5756
Å
晶胞参数 b
10.5756
Å
晶胞参数 c
10.5756
Å
α 角
60.00
°
β 角
60.00
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Ba6Li15Tl8
Ba
6.00 · 20.7%
Li
15.00 · 51.7%
Tl
8.00 · 27.6%

能量与稳定性

凸包上方能量
0.0557
eV/atom
形成能
-0.1972
eV/atom
校正后总能量
-64.8920
eV
原始总能量
-64.8920
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
22.9461
总磁矩
0.0181
μB

其他信息

原型 ID

A6B8C15_0_spg225

分解产物

BaLiTl Li13Tl3 Ba2Tl

计算时间

2023-06-08 13:48:03.692681

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: agm005580751).

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 agm005580751
data_agm005580751
_cell_length_a     10.57562
_cell_length_b     10.57562
_cell_length_c     10.57562
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00001
_cell_angle_gamma  60.00000
_cell_volume       836.37792
_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
  Ba1 Ba 0.72202 0.72202 0.27798 1.00000
  Ba2 Ba 0.27798 0.27798 0.72202 1.00000
  Ba3 Ba 0.72202 0.27798 0.27798 1.00000
  Ba4 Ba 0.27798 0.72202 0.72202 1.00000
  Ba5 Ba 0.72202 0.27798 0.72202 1.00000
  Ba6 Ba 0.27798 0.72202 0.27798 1.00000
  Li1 Li 0.03833 0.32056 0.32056 1.00000
  Li2 Li 0.96167 0.67944 0.67944 1.00000
  Li3 Li 0.32056 0.32056 0.03833 1.00000
  Li4 Li 0.32056 0.32056 0.32056 1.00000
  Li5 Li 0.67944 0.67944 0.96167 1.00000
  Li6 Li 0.67944 0.67944 0.67944 1.00000
  Li7 Li 0.32056 0.03833 0.32056 1.00000
  Li8 Li 0.67944 0.96167 0.67944 1.00000
  Li9 Li 0.50000 0.50000 0.00000 1.00000
  Li10 Li 0.00000 0.00000 0.50000 1.00000
  Li11 Li 0.50000 0.00000 0.00000 1.00000
  Li12 Li 0.00000 0.50000 0.50000 1.00000
  Li13 Li 0.50000 0.00000 0.50000 1.00000
  Li14 Li 0.00000 0.50000 0.00000 1.00000
  Li15 Li 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.61022 0.12993 0.12993 1.00000
  Tl2 Tl 0.38978 0.87007 0.87007 1.00000
  Tl3 Tl 0.12993 0.12993 0.61022 1.00000
  Tl4 Tl 0.12993 0.12993 0.12993 1.00000
  Tl5 Tl 0.87007 0.87007 0.38978 1.00000
  Tl6 Tl 0.87007 0.87007 0.87007 1.00000
  Tl7 Tl 0.12993 0.61022 0.12993 1.00000
  Tl8 Tl 0.87007 0.38978 0.87007 1.00000
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