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TaBiTe2

Alexandria ALEX

Alex-ID: agm005802152 · 空间群: P1 (#1)

基础信息

化学式
TaBiTe2
Alex-ID
agm005802152
元素数
3
位点数
8
空间群
P1 (#1)
晶系
triclinic
体积
242.29
ų
晶胞参数 a
3.5596
Å
晶胞参数 b
6.6944
Å
晶胞参数 c
10.7019
Å
α 角
92.61
°
β 角
72.05
°
γ 角
89.57
°

组成

元素组成(原子分数)
组成信息
化学式
TaBiTe2
Ta
2.00 · 25.0%
Bi
2.00 · 25.0%
Te
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0767
eV/atom
形成能
-0.1996
eV/atom
校正后总能量
-45.6304
eV
原始总能量
-45.6304
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0509
eV
费米能级态密度
2.1645
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_2703_spg3

分解产物

Bi4Te3 Ta2Te3 Bi

计算时间

2023-07-13 17:17:21.150527

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: agm005802152).

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 agm005802152
data_agm005802152
_cell_length_a     3.55960
_cell_length_b     6.69441
_cell_length_c     10.70189
_cell_angle_alpha  92.60778
_cell_angle_beta   72.04908
_cell_angle_gamma  89.56545
_cell_volume       242.29158
_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 0.02001 0.11519 0.29881 1.00000
  Ta2 Ta 0.53313 0.74896 0.28758 1.00000
  Bi1 Bi 0.16148 0.91022 0.78944 1.00000
  Bi2 Bi 0.98469 0.35587 0.85878 1.00000
  Te1 Te 0.65756 0.35515 0.15439 1.00000
  Te2 Te 0.89067 0.51467 0.44172 1.00000
  Te3 Te 0.33950 0.02780 0.49786 1.00000
  Te4 Te 0.21251 0.83833 0.08716 1.00000
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