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In4Te3As

Alexandria ALEX

Alex-ID: agm002136264 · 空间群: Imm2 (#44)

基础信息

化学式
In4Te3As
Alex-ID
agm002136264
元素数
3
位点数
8
空间群
Imm2 (#44)
晶系
orthorhombic
体积
232.29
ų
晶胞参数 a
6.0832
Å
晶胞参数 b
6.1123
Å
晶胞参数 c
7.5913
Å
α 角
66.27
°
β 角
66.36
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
In4Te3As
As
1.00 · 12.5%
Te
3.00 · 37.5%
In
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0978
eV/atom
形成能
-0.2000
eV/atom
校正后总能量
-26.7533
eV
原始总能量
-26.7533
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.3358
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4_3_spg139

分解产物

InTe InAs

计算时间

2018-05-27 02:30:31

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: agm002136264).

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 agm002136264
data_agm002136264
_cell_length_a     6.08322
_cell_length_b     6.11225
_cell_length_c     7.59126
_cell_angle_alpha  66.27393
_cell_angle_beta   66.36439
_cell_angle_gamma  90.01317
_cell_volume       232.29317
_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
  As1 As 0.49950 0.00085 0.00203 1.00000
  Te1 Te 0.24858 0.25138 0.50240 1.00000
  Te2 Te 0.74902 0.75145 0.50192 1.00000
  Te3 Te 0.99931 0.50228 0.00230 1.00000
  In1 In 0.00034 0.00167 0.00199 1.00000
  In2 In 0.49951 0.49196 0.00205 1.00000
  In3 In 0.26912 0.77141 0.46154 1.00000
  In4 In 0.72858 0.23067 0.54228 1.00000
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