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Tl3CuTe2

Alexandria ALEX

Alex-ID: agm005692849 · 空间群: C2/m (#12)

基础信息

化学式
Tl3CuTe2
Alex-ID
agm005692849
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
416.15
ų
晶胞参数 a
4.6417
Å
晶胞参数 b
9.4720
Å
晶胞参数 c
10.1009
Å
α 角
80.39
°
β 角
76.72
°
γ 角
75.82
°

组成

元素组成(原子分数)
组成信息
化学式
Tl3CuTe2
Tl
6.00 · 50.0%
Cu
2.00 · 16.7%
Te
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0622
eV/atom
形成能
-0.1728
eV/atom
校正后总能量
-37.1575
eV
原始总能量
-37.1575
eV

电子结构

间接带隙
0.4726
eV
直接带隙
0.5975
eV
费米能级态密度
-0.1289
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_463_spg12

分解产物

Tl(CuTe)2 Cu Tl2Te

计算时间

2023-08-17 19:16:38.563881

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: agm005692849).

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 agm005692849
data_agm005692849
_cell_length_a     4.64167
_cell_length_b     9.47199
_cell_length_c     10.10093
_cell_angle_alpha  80.39201
_cell_angle_beta   76.71681
_cell_angle_gamma  75.81693
_cell_volume       416.15087
_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
  Tl1 Tl 0.05590 0.14255 0.74564 1.00000
  Tl2 Tl 0.94410 0.85745 0.25436 1.00000
  Tl3 Tl 0.63758 0.68586 0.03899 1.00000
  Tl4 Tl 0.36242 0.31414 0.96101 1.00000
  Tl5 Tl 0.73461 0.85498 0.67579 1.00000
  Tl6 Tl 0.26539 0.14502 0.32421 1.00000
  Cu1 Cu 0.43552 0.49651 0.63245 1.00000
  Cu2 Cu 0.56448 0.50349 0.36755 1.00000
  Te1 Te 0.86253 0.49764 0.77731 1.00000
  Te2 Te 0.13747 0.50236 0.22269 1.00000
  Te3 Te 0.61686 0.24201 0.52426 1.00000
  Te4 Te 0.38314 0.75799 0.47574 1.00000
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