Ba3Li2Tl5

Alexandria ALEX

Alex-ID: agm005635239 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式

Ba3Li2Tl5

Alex-ID

agm005635239

元素数

位点数

空间群

P4/mbm (#127)

晶系

tetragonal

体积

644.03

Å³

晶胞参数 a

4.4326

晶胞参数 b

12.0538

晶胞参数 c

12.0538

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ba3Li2Tl5

6.00 · 30.0%

4.00 · 20.0%

10.00 · 50.0%

能量与稳定性

凸包上方能量

0.0046

eV/atom

形成能

-0.3460

eV/atom

校正后总能量

-49.7737

原始总能量

-49.7737

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

11.1738

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C5_3_spg127

分解产物

Li8Tl3 BaTl2 BaTl

计算时间

2023-06-24 19:06:23.100601

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: agm005635239).

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 agm005635239
data_agm005635239
_cell_length_a     4.43259
_cell_length_b     12.05383
_cell_length_c     12.05383
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       644.03129
_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 0.00000 0.31808 0.81808 1.00000
  Ba2 Ba 0.00000 0.68192 0.18192 1.00000
  Ba3 Ba 0.00000 0.18192 0.31808 1.00000
  Ba4 Ba 0.00000 0.81808 0.68192 1.00000
  Ba5 Ba 0.00000 0.00000 0.00000 1.00000
  Ba6 Ba 0.00000 0.50000 0.50000 1.00000
  Li1 Li 0.00000 0.10865 0.60865 1.00000
  Li2 Li 0.00000 0.89135 0.39135 1.00000
  Li3 Li 0.00000 0.39135 0.10865 1.00000
  Li4 Li 0.00000 0.60865 0.89135 1.00000
  Tl1 Tl 0.50000 0.23107 0.06452 1.00000
  Tl2 Tl 0.50000 0.76893 0.93548 1.00000
  Tl3 Tl 0.50000 0.93548 0.23107 1.00000
  Tl4 Tl 0.50000 0.06452 0.76893 1.00000
  Tl5 Tl 0.50000 0.26893 0.56452 1.00000
  Tl6 Tl 0.50000 0.73107 0.43548 1.00000
  Tl7 Tl 0.50000 0.56452 0.73107 1.00000
  Tl8 Tl 0.50000 0.43548 0.26893 1.00000
  Tl9 Tl 0.50000 0.00000 0.50000 1.00000
  Tl10 Tl 0.50000 0.50000 0.00000 1.00000

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