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TlHgGeTe4

Alexandria ALEX

Alex-ID: agm005048810 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
TlHgGeTe4
Alex-ID
agm005048810
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
521.76
ų
晶胞参数 a
7.4919
Å
晶胞参数 b
7.0884
Å
晶胞参数 c
10.1995
Å
α 角
90.00
°
β 角
105.58
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
TlHgGeTe4
Tl
2.00 · 14.3%
Hg
2.00 · 14.3%
Ge
2.00 · 14.3%
Te
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.0983
eV/atom
形成能
-0.0455
eV/atom
校正后总能量
-40.4589
eV
原始总能量
-40.4589
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0399
eV
费米能级态密度
2.2779
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_513_spg11

分解产物

Tl2GeTe3 HgTe Te GeTe

计算时间

2022-07-31 21:35:33.250028

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: agm005048810).

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 agm005048810
data_agm005048810
_cell_length_a     7.49194
_cell_length_b     7.08844
_cell_length_c     10.19949
_cell_angle_alpha  90.00000
_cell_angle_beta   105.57722
_cell_angle_gamma  90.00000
_cell_volume       521.76041
_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 0.81284 0.75000 0.97102 1.00000
  Tl2 Tl 0.18716 0.25000 0.02898 1.00000
  Hg1 Hg 0.71967 0.75000 0.30452 1.00000
  Hg2 Hg 0.28033 0.25000 0.69548 1.00000
  Ge1 Ge 0.23910 0.75000 0.29165 1.00000
  Ge2 Ge 0.76090 0.25000 0.70835 1.00000
  Te1 Te 0.00312 0.52348 0.72470 1.00000
  Te2 Te 0.99688 0.02348 0.27530 1.00000
  Te3 Te 0.99688 0.47652 0.27530 1.00000
  Te4 Te 0.00312 0.97652 0.72470 1.00000
  Te5 Te 0.37751 0.75000 0.08329 1.00000
  Te6 Te 0.62249 0.25000 0.91671 1.00000
  Te7 Te 0.52675 0.75000 0.51228 1.00000
  Te8 Te 0.47325 0.25000 0.48772 1.00000
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