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Tl4GeP2

Alexandria ALEX

Alex-ID: agm096559907 · 空间群: Cm (#8)

基础信息

化学式
Tl4GeP2
Alex-ID
agm096559907
元素数
3
位点数
7
空间群
Cm (#8)
晶系
monoclinic
体积
196.17
ų
晶胞参数 a
3.6127
Å
晶胞参数 b
6.5605
Å
晶胞参数 c
8.8155
Å
α 角
77.11
°
β 角
90.55
°
γ 角
74.94
°

组成

元素组成(原子分数)
组成信息
化学式
Tl4GeP2
Tl
4.00 · 57.1%
Ge
1.00 · 14.3%
P
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.1404
eV/atom
形成能
0.1322
eV/atom
校正后总能量
-23.9767
eV
原始总能量
-23.9767
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0712
eV
费米能级态密度
2.3656
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_4374_spg1

分解产物

Tl Ge TlP5

计算时间

2025-04-11 12:11:57

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: agm096559907).

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 agm096559907
data_agm096559907
_cell_length_a     3.61267
_cell_length_b     6.56049
_cell_length_c     8.81551
_cell_angle_alpha  77.11197
_cell_angle_beta   90.54689
_cell_angle_gamma  74.94072
_cell_volume       196.17089
_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 0.05750 0.38921 0.19767 1.00000
  Tl2 Tl 0.67572 0.13286 0.61622 1.00000
  Tl3 Tl 0.33145 0.84141 0.37620 1.00000
  Tl4 Tl 0.45281 0.60175 0.78223 1.00000
  Ge1 Ge 0.30324 0.88999 0.03315 1.00000
  P1 P 0.68731 0.13166 0.96008 1.00000
  P2 P 0.99197 0.51313 0.53446 1.00000
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