导航

HEAS Data Platform · 材料科学计算数据库

Te3As

Alexandria ALEX

Alex-ID: agm005490841 · 空间群: Cmcm (#63)

基础信息

化学式
Te3As
Alex-ID
agm005490841
元素数
2
位点数
8
空间群
Cmcm (#63)
晶系
orthorhombic
体积
262.44
ų
晶胞参数 a
8.5261
Å
晶胞参数 b
8.5261
Å
晶胞参数 c
4.5168
Å
α 角
90.00
°
β 角
90.00
°
γ 角
126.94
°

组成

元素组成(原子分数)
组成信息
化学式
Te3As
Te
6.00 · 75.0%
As
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.2180
eV/atom
形成能
0.2083
eV/atom
校正后总能量
-26.4826
eV
原始总能量
-26.4826
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0370
eV
费米能级态密度
4.9790
总磁矩
0.0000
μB

其他信息

原型 ID

AB3_252_spg63

分解产物

Te3As2 Te

计算时间

2023-03-18 08:35:03.208660

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: agm005490841).

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 agm005490841
data_agm005490841
_cell_length_a     8.52606
_cell_length_b     8.52606
_cell_length_c     4.51679
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  126.93639
_cell_volume       262.44479
_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
  Te1 Te 0.93479 0.06521 0.25000 1.00000
  Te2 Te 0.06521 0.93479 0.75000 1.00000
  Te3 Te 0.42224 0.07811 0.25000 1.00000
  Te4 Te 0.57776 0.92189 0.75000 1.00000
  Te5 Te 0.92189 0.57776 0.25000 1.00000
  Te6 Te 0.07811 0.42224 0.75000 1.00000
  As1 As 0.45273 0.54727 0.75000 1.00000
  As2 As 0.54727 0.45273 0.25000 1.00000
获取直接链接