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Tl2AgGeBr5

Alexandria ALEX

Alex-ID: agm005149203 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Tl2AgGeBr5
Alex-ID
agm005149203
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
599.57
ų
晶胞参数 a
4.3018
Å
晶胞参数 b
9.9778
Å
晶胞参数 c
14.3047
Å
α 角
90.00
°
β 角
90.00
°
γ 角
102.45
°

组成

元素组成(原子分数)
组成信息
化学式
Tl2AgGeBr5
Tl
4.00 · 22.2%
Ag
2.00 · 11.1%
Ge
2.00 · 11.1%
Br
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.0054
eV/atom
形成能
-0.6456
eV/atom
校正后总能量
-52.7527
eV
原始总能量
-52.7527
eV

电子结构

间接带隙
2.0834
eV
直接带隙
2.0854
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_210_spg36

分解产物

Tl2AgBr3 TlGeBr3 AgBr

计算时间

2023-01-07 21:18:10.392043

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: agm005149203).

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 agm005149203
data_agm005149203
_cell_length_a     4.30184
_cell_length_b     9.97784
_cell_length_c     14.30475
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.44894
_cell_volume       599.56703
_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 0.87046 0.74092 0.79155 1.00000
  Tl2 Tl 0.09285 0.18569 0.67125 1.00000
  Tl3 Tl 0.12954 0.25908 0.29155 1.00000
  Tl4 Tl 0.90715 0.81431 0.17125 1.00000
  Ag1 Ag 0.56227 0.12454 0.95275 1.00000
  Ag2 Ag 0.43773 0.87546 0.45275 1.00000
  Ge1 Ge 0.77902 0.55804 0.51927 1.00000
  Ge2 Ge 0.22098 0.44196 0.01927 1.00000
  Br1 Br 0.35270 0.70541 0.99333 1.00000
  Br2 Br 0.70132 0.40264 0.88749 1.00000
  Br3 Br 0.49898 0.99796 0.78856 1.00000
  Br4 Br 0.27234 0.54469 0.65477 1.00000
  Br5 Br 0.94328 0.88656 0.56501 1.00000
  Br6 Br 0.64730 0.29459 0.49333 1.00000
  Br7 Br 0.29868 0.59736 0.38749 1.00000
  Br8 Br 0.50102 0.00204 0.28856 1.00000
  Br9 Br 0.72766 0.45531 0.15477 1.00000
  Br10 Br 0.05672 0.11344 0.06501 1.00000
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