Ta(TlSe)4

Alexandria ALEX

Alex-ID: agm006038020 · 空间群: P4_2/nmc (#137)

Alexandria Database API

基础信息

化学式

Ta(TlSe)4

Alex-ID

agm006038020

元素数

位点数

空间群

P4_2/nmc (#137)

晶系

tetragonal

体积

597.12

Å³

晶胞参数 a

6.6036

晶胞参数 b

9.5092

晶胞参数 c

9.5092

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

Ta(TlSe)4

2.00 · 11.1%

8.00 · 44.4%

能量与稳定性

凸包上方能量

0.1116

eV/atom

形成能

-0.4277

eV/atom

校正后总能量

-78.2588

原始总能量

-78.2588

电子结构

间接带隙

0.0000

直接带隙

0.0004

费米能级态密度

10.8251

总磁矩

0.0119

μB

其他信息

原型 ID

AB4C4_190_spg86

分解产物

TaTl3Se4 Tl2Se TaTlSe2

计算时间

2023-08-11 01:06:18.341516

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: agm006038020).

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 agm006038020
data_agm006038020
_cell_length_a     6.60358
_cell_length_b     9.50918
_cell_length_c     9.50918
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00000
_cell_volume       597.12468
_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
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.50000 0.50000 0.50000 1.00000
  Tl1 Tl 0.31800 0.29193 0.00004 1.00000
  Tl2 Tl 0.81800 0.49996 0.79193 1.00000
  Tl3 Tl 0.31800 0.70807 0.99996 1.00000
  Tl4 Tl 0.18200 0.20807 0.49996 1.00000
  Tl5 Tl 0.68200 0.00004 0.70807 1.00000
  Tl6 Tl 0.18200 0.79193 0.50004 1.00000
  Tl7 Tl 0.81800 0.50004 0.20807 1.00000
  Tl8 Tl 0.68200 0.99996 0.29193 1.00000
  Se1 Se 0.70660 0.71375 0.49995 1.00000
  Se2 Se 0.70660 0.28625 0.50005 1.00000
  Se3 Se 0.20660 0.99995 0.78625 1.00000
  Se4 Se 0.79340 0.21375 0.99995 1.00000
  Se5 Se 0.79340 0.78625 0.00005 1.00000
  Se6 Se 0.29340 0.49995 0.28625 1.00000
  Se7 Se 0.29340 0.50005 0.71375 1.00000
  Se8 Se 0.20660 0.00005 0.21375 1.00000

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