导航

HEAS Data Platform · 材料科学计算数据库

Ba2Li17Tl3

Alexandria ALEX

Alex-ID: agm005572932 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
Ba2Li17Tl3
Alex-ID
agm005572932
元素数
3
位点数
22
空间群
R-3m (#166)
晶系
trigonal
体积
573.03
ų
晶胞参数 a
8.3316
Å
晶胞参数 b
8.3316
Å
晶胞参数 c
8.3316
Å
α 角
85.40
°
β 角
85.40
°
γ 角
85.40
°

组成

元素组成（原子分数）
组成信息
化学式
Ba2Li17Tl3
Ba
2.00 · 9.1%
Li
17.00 · 77.3%
Tl
3.00 · 13.6%

能量与稳定性

凸包上方能量
0.1228
eV/atom
形成能
-0.0120
eV/atom
校正后总能量
-43.7432
eV
原始总能量
-43.7432
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
12.2229
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C17_5_spg166

分解产物

Li13Tl3 Ba Li

计算时间

2023-06-03 17:19:11.248235

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: agm005572932).

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 agm005572932
data_agm005572932
_cell_length_a     8.33156
_cell_length_b     8.33156
_cell_length_c     8.33157
_cell_angle_alpha  85.40144
_cell_angle_beta   85.40142
_cell_angle_gamma  85.40146
_cell_volume       573.03281
_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 0.31965 0.31965 0.31965 1.00000
  Ba2 Ba 0.68035 0.68035 0.68035 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.00000 0.50000 1.00000
  Li3 Li 0.00000 0.50000 0.00000 1.00000
  Li4 Li 1.00000 0.74464 0.25536 1.00000
  Li5 Li 0.74464 0.25536 1.00000 1.00000
  Li6 Li 0.25536 0.00000 0.74464 1.00000
  Li7 Li 0.25536 0.74464 0.00000 1.00000
  Li8 Li 0.74464 1.00000 0.25536 1.00000
  Li9 Li 0.00000 0.25536 0.74464 1.00000
  Li10 Li 0.19119 0.67372 0.67372 1.00000
  Li11 Li 0.67372 0.67372 0.19119 1.00000
  Li12 Li 0.67372 0.19119 0.67372 1.00000
  Li13 Li 0.80881 0.32628 0.32628 1.00000
  Li14 Li 0.32628 0.32628 0.80881 1.00000
  Li15 Li 0.32628 0.80881 0.32628 1.00000
  Li16 Li 0.08727 0.08727 0.08727 1.00000
  Li17 Li 0.91273 0.91273 0.91273 1.00000
  Tl1 Tl 0.00000 0.50000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
  Tl3 Tl 0.50000 0.00000 0.50000 1.00000
获取直接链接