KBa2Tl3

Alexandria ALEX

Alex-ID: agm071240111 · 空间群: P4_332 (#212)

Alexandria Database API

基础信息

化学式

KBa2Tl3

Alex-ID

agm071240111

元素数

位点数

空间群

P4_332 (#212)

晶系

cubic

体积

916.12

Å³

晶胞参数 a

9.7122

晶胞参数 b

9.7122

晶胞参数 c

9.7122

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

KBa2Tl3

4.00 · 16.7%

8.00 · 33.3%

12.00 · 50.0%

能量与稳定性

凸包上方能量

0.1103

eV/atom

形成能

-0.2186

eV/atom

校正后总能量

-53.4330

原始总能量

-53.4330

电子结构

间接带隙

0.0128

直接带隙

0.0128

费米能级态密度

15.1647

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C3_205_spg213

分解产物

BaTl2 BaTl K

计算时间

2024-08-06 23:49:01.763569

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: agm071240111).

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 agm071240111
data_agm071240111
_cell_length_a     9.71221
_cell_length_b     9.71221
_cell_length_c     9.71221
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       916.12250
_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 0.12500 0.12500 0.12500 1.00000
  K2 K 0.37500 0.87500 0.62500 1.00000
  K3 K 0.87500 0.62500 0.37500 1.00000
  K4 K 0.62500 0.37500 0.87500 1.00000
  Ba1 Ba 0.48671 0.48671 0.48671 1.00000
  Ba2 Ba 0.01329 0.51329 0.98671 1.00000
  Ba3 Ba 0.51329 0.98671 0.01329 1.00000
  Ba4 Ba 0.98671 0.01329 0.51329 1.00000
  Ba5 Ba 0.73671 0.23671 0.26329 1.00000
  Ba6 Ba 0.76329 0.76329 0.76329 1.00000
  Ba7 Ba 0.23671 0.26329 0.73671 1.00000
  Ba8 Ba 0.26329 0.73671 0.23671 1.00000
  Tl1 Tl 0.62500 0.87831 0.37169 1.00000
  Tl2 Tl 0.87500 0.12169 0.87169 1.00000
  Tl3 Tl 0.37500 0.37831 0.12831 1.00000
  Tl4 Tl 0.12500 0.62169 0.62831 1.00000
  Tl5 Tl 0.37169 0.62500 0.87831 1.00000
  Tl6 Tl 0.87169 0.87500 0.12169 1.00000
  Tl7 Tl 0.12831 0.37500 0.37831 1.00000
  Tl8 Tl 0.62831 0.12500 0.62169 1.00000
  Tl9 Tl 0.87831 0.37169 0.62500 1.00000
  Tl10 Tl 0.12169 0.87169 0.87500 1.00000
  Tl11 Tl 0.37831 0.12831 0.37500 1.00000
  Tl12 Tl 0.62169 0.62831 0.12500 1.00000

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