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Te2As4Se3

Alexandria ALEX

Alex-ID: agm005657828 · 空间群: C2/c (#15)

基础信息

化学式
Te2As4Se3
Alex-ID
agm005657828
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
680.56
ų
晶胞参数 a
10.4547
Å
晶胞参数 b
12.2121
Å
晶胞参数 c
12.2121
Å
α 角
69.88
°
β 角
136.53
°
γ 角
136.53
°

组成

元素组成(原子分数)
组成信息
化学式
Te2As4Se3
Te
4.00 · 22.2%
As
8.00 · 44.4%
Se
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.1098
eV/atom
形成能
0.0307
eV/atom
校正后总能量
-70.1534
eV
原始总能量
-70.1534
eV

电子结构

间接带隙
0.2678
eV
直接带隙
0.3398
eV
费米能级态密度
0.8685
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_709_spg15

分解产物

Te2As2Se As2Se3 As

计算时间

2023-06-26 19:36:00.971843

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: agm005657828).

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 agm005657828
data_agm005657828
_cell_length_a     10.45471
_cell_length_b     12.21205
_cell_length_c     12.21206
_cell_angle_alpha  69.88027
_cell_angle_beta   136.53498
_cell_angle_gamma  136.53497
_cell_volume       680.55946
_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 0.65244 0.48236 0.15145 1.00000
  Te2 Te 0.84756 0.84855 0.51764 1.00000
  Te3 Te 0.34756 0.51764 0.84855 1.00000
  Te4 Te 0.15244 0.15145 0.48236 1.00000
  As1 As 0.57288 0.14566 0.08281 1.00000
  As2 As 0.92712 0.91719 0.85434 1.00000
  As3 As 0.42712 0.85434 0.91719 1.00000
  As4 As 0.07288 0.08281 0.14566 1.00000
  As5 As 0.90211 0.20947 0.40560 1.00000
  As6 As 0.59789 0.59440 0.79053 1.00000
  As7 As 0.09789 0.79053 0.59440 1.00000
  As8 As 0.40211 0.40560 0.20947 1.00000
  Se1 Se 0.75990 0.00690 0.83622 1.00000
  Se2 Se 0.74010 0.16378 0.99310 1.00000
  Se3 Se 0.24010 0.99310 0.16378 1.00000
  Se4 Se 0.25990 0.83622 0.00690 1.00000
  Se5 Se 0.75000 0.48146 0.51854 1.00000
  Se6 Se 0.25000 0.51854 0.48146 1.00000
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