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Ta4InTe8

Alexandria ALEX

Alex-ID: agm017454031 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
Ta4InTe8
Alex-ID
agm017454031
元素数
3
位点数
13
空间群
R3m (#160)
晶系
trigonal
体积
366.80
ų
晶胞参数 a
7.9696
Å
晶胞参数 b
7.9696
Å
晶胞参数 c
8.1034
Å
α 角
60.52
°
β 角
60.52
°
γ 角
60.02
°

组成

元素组成（原子分数）
组成信息
化学式
Ta4InTe8
Ta
4.00 · 30.8%
In
1.00 · 7.7%
Te
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0368
eV/atom
形成能
-0.3192
eV/atom
校正后总能量
-79.4627
eV
原始总能量
-79.4627
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1147
eV
费米能级态密度
5.4437
总磁矩
0.4922
μB

其他信息

原型 ID

AB4C8_328_spg119

分解产物

Ta2Te3 InTe TaTe2

计算时间

2024-09-04 12:15:09.686229

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: agm017454031).

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 agm017454031
data_agm017454031
_cell_length_a     7.96957
_cell_length_b     7.96957
_cell_length_c     8.10336
_cell_angle_alpha  60.51765
_cell_angle_beta   60.51765
_cell_angle_gamma  60.01692
_cell_volume       366.80080
_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 0.59351 0.59351 0.60388 1.00000
  Ta2 Ta 0.21154 0.59358 0.60380 1.00000
  Ta3 Ta 0.59358 0.21154 0.60380 1.00000
  Ta4 Ta 0.60532 0.60532 0.18603 1.00000
  In1 In 0.99639 0.99639 0.01331 1.00000
  Te1 Te 0.42343 0.86195 0.85472 1.00000
  Te2 Te 0.86195 0.42343 0.85472 1.00000
  Te3 Te 0.85759 0.85759 0.43001 1.00000
  Te4 Te 0.36843 0.36843 0.35780 1.00000
  Te5 Te 0.90759 0.36904 0.35714 1.00000
  Te6 Te 0.36904 0.90759 0.35714 1.00000
  Te7 Te 0.36108 0.36108 0.91892 1.00000
  Te8 Te 0.86224 0.86224 0.85453 1.00000
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