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Ba2TlSn8

Alexandria ALEX

Alex-ID: agm005986367 · 空间群: C2/m (#12)

基础信息

化学式
Ba2TlSn8
Alex-ID
agm005986367
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
368.36
ų
晶胞参数 a
7.3471
Å
晶胞参数 b
6.7959
Å
晶胞参数 c
10.6777
Å
α 角
120.05
°
β 角
120.85
°
γ 角
57.97
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2TlSn8
Ba
2.00 · 18.2%
Tl
1.00 · 9.1%
Sn
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.0433
eV/atom
形成能
-0.2820
eV/atom
校正后总能量
-41.3366
eV
原始总能量
-41.3366
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
4.5558
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_619_spg12

分解产物

BaTlSn4 BaSn5 BaSn2

计算时间

2023-09-30 06:32:45

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: agm005986367).

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 agm005986367
data_agm005986367
_cell_length_a     7.34709
_cell_length_b     6.79585
_cell_length_c     10.67765
_cell_angle_alpha  120.04634
_cell_angle_beta   120.85198
_cell_angle_gamma  57.96996
_cell_volume       368.35960
_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 0.65798 0.65798 0.31596 1.00000
  Ba2 Ba 0.34202 0.34202 0.68404 1.00000
  Tl1 Tl 0.50000 0.00000 0.00000 1.00000
  Sn1 Sn 0.24698 0.26069 0.26469 1.00000
  Sn2 Sn 0.98229 0.99600 0.73531 1.00000
  Sn3 Sn 0.85080 0.42109 1.00000 1.00000
  Sn4 Sn 0.74821 0.24821 0.49642 1.00000
  Sn5 Sn 0.25179 0.75179 0.50358 1.00000
  Sn6 Sn 0.14920 0.57891 0.00000 1.00000
  Sn7 Sn 0.01771 0.00400 0.26469 1.00000
  Sn8 Sn 0.75302 0.73931 0.73531 1.00000
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