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Tl(In3Ag4)2

Alexandria ALEX

Alex-ID: agm072835781 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Tl(In3Ag4)2
Alex-ID
agm072835781
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
333.64
ų
晶胞参数 a
7.8435
Å
晶胞参数 b
7.8435
Å
晶胞参数 c
7.8435
Å
α 角
59.03
°
β 角
59.03
°
γ 角
59.03
°

组成

元素组成（原子分数）
组成信息
化学式
Tl(In3Ag4)2
Tl
1.00 · 6.7%
In
6.00 · 40.0%
Ag
8.00 · 53.3%

能量与稳定性

凸包上方能量
0.0862
eV/atom
形成能
0.0662
eV/atom
校正后总能量
-40.8018
eV
原始总能量
-40.8018
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
4.0758
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_63_spg148

分解产物

In2Ag5 Tl6In In

计算时间

2024-10-05 00:38:11.899115

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: agm072835781).

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 agm072835781
data_agm072835781
_cell_length_a     7.84352
_cell_length_b     7.84352
_cell_length_c     7.84352
_cell_angle_alpha  59.02800
_cell_angle_beta   59.02800
_cell_angle_gamma  59.02800
_cell_volume       333.64370
_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 0.00000 0.00000 0.00000 1.00000
  In1 In 0.60030 0.45127 0.14639 1.00000
  In2 In 0.14639 0.60030 0.45127 1.00000
  In3 In 0.45127 0.14639 0.60030 1.00000
  In4 In 0.39970 0.54873 0.85361 1.00000
  In5 In 0.85361 0.39970 0.54873 1.00000
  In6 In 0.54873 0.85361 0.39970 1.00000
  Ag1 Ag 0.25327 0.25327 0.25327 1.00000
  Ag2 Ag 0.74673 0.74673 0.74673 1.00000
  Ag3 Ag 0.13315 0.34962 0.89900 1.00000
  Ag4 Ag 0.89900 0.13315 0.34962 1.00000
  Ag5 Ag 0.34962 0.89900 0.13315 1.00000
  Ag6 Ag 0.86685 0.65038 0.10100 1.00000
  Ag7 Ag 0.10100 0.86685 0.65038 1.00000
  Ag8 Ag 0.65038 0.10100 0.86685 1.00000
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