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TlVAgTe3

Alexandria ALEX

Alex-ID: agm005035652 · 空间群: P2_1/m (#11)

基础信息

化学式
TlVAgTe3
Alex-ID
agm005035652
元素数
4
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
335.33
ų
晶胞参数 a
4.0201
Å
晶胞参数 b
8.5226
Å
晶胞参数 c
10.4534
Å
α 角
110.56
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
TlVAgTe3
Tl
2.00 · 16.7%
V
2.00 · 16.7%
Ag
2.00 · 16.7%
Te
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0339
eV/atom
形成能
-0.2335
eV/atom
校正后总能量
-50.3242
eV
原始总能量
-50.3242
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0594
eV
费米能级态密度
6.9005
总磁矩
2.6896
μB

其他信息

原型 ID

ABCD3_429_spg11

分解产物

TlAgTe VTe2

计算时间

2022-07-07 15:31:55.752964

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: agm005035652).

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 agm005035652
data_agm005035652
_cell_length_a     4.02012
_cell_length_b     8.52255
_cell_length_c     10.45340
_cell_angle_alpha  110.56361
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       335.33076
_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 0.25000 0.25687 0.27989 1.00000
  Tl2 Tl 0.75000 0.74313 0.72011 1.00000
  V1 V 0.25000 0.70405 0.16784 1.00000
  V2 V 0.75000 0.29595 0.83216 1.00000
  Ag1 Ag 0.25000 0.06584 0.60697 1.00000
  Ag2 Ag 0.75000 0.93416 0.39303 1.00000
  Te1 Te 0.75000 0.90085 0.12251 1.00000
  Te2 Te 0.25000 0.09915 0.87749 1.00000
  Te3 Te 0.25000 0.71410 0.42959 1.00000
  Te4 Te 0.75000 0.28590 0.57041 1.00000
  Te5 Te 0.75000 0.46105 0.11838 1.00000
  Te6 Te 0.25000 0.53895 0.88162 1.00000
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