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Tm2In2Te7

Alexandria ALEX

Alex-ID: agm003318752 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Tm2In2Te7
Alex-ID
agm003318752
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
431.48
ų
晶胞参数 a
7.7026
Å
晶胞参数 b
8.0489
Å
晶胞参数 c
8.0489
Å
α 角
111.19
°
β 角
102.20
°
γ 角
102.20
°

组成

元素组成（原子分数）
组成信息
化学式
Tm2In2Te7
Tm
2.00 · 18.2%
In
2.00 · 18.2%
Te
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.1577
eV/atom
形成能
-0.6052
eV/atom
校正后总能量
-43.1312
eV
原始总能量
-43.1312
eV

电子结构

间接带隙
0.4391
eV
直接带隙
0.8338
eV
费米能级态密度
-0.0861
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_258_spg12

分解产物

In2Te5 In7Te10 Tm2Te3

计算时间

2022-01-22 09:37:27.759806

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: agm003318752).

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 agm003318752
data_agm003318752
_cell_length_a     7.70260
_cell_length_b     8.04889
_cell_length_c     8.04889
_cell_angle_alpha  111.19171
_cell_angle_beta   102.20397
_cell_angle_gamma  102.20397
_cell_volume       431.47615
_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
  Tm1 Tm 0.50000 0.31060 0.68940 1.00000
  Tm2 Tm 0.50000 0.68940 0.31060 1.00000
  In1 In 0.13667 0.74113 0.74113 1.00000
  In2 In 0.86333 0.25887 0.25887 1.00000
  Te1 Te 0.26922 0.52076 0.90035 1.00000
  Te2 Te 0.73078 0.09965 0.47924 1.00000
  Te3 Te 0.73078 0.47924 0.09965 1.00000
  Te4 Te 0.26922 0.90035 0.52076 1.00000
  Te5 Te 0.26881 0.34788 0.34788 1.00000
  Te6 Te 0.00000 0.00000 0.00000 1.00000
  Te7 Te 0.73119 0.65212 0.65212 1.00000
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