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TlPCl3

Alexandria ALEX

Alex-ID: agm005508315 · 空间群: P6_3/mmc (#194)

基础信息

化学式
TlPCl3
Alex-ID
agm005508315
元素数
3
位点数
10
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
261.87
ų
晶胞参数 a
7.7444
Å
晶胞参数 b
7.7444
Å
晶胞参数 c
5.0417
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
TlPCl3
Tl
2.00 · 20.0%
P
2.00 · 20.0%
Cl
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.4135
eV/atom
形成能
-0.7209
eV/atom
校正后总能量
-30.2841
eV
原始总能量
-30.2841
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
2.1121
总磁矩
0.0001
μB

其他信息

原型 ID

ABC3_4415_spg194

分解产物

PCl3 P TlCl

计算时间

2023-03-20 12:25:40.444345

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: agm005508315).

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 agm005508315
data_agm005508315
_cell_length_a     7.74443
_cell_length_b     7.74443
_cell_length_c     5.04168
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       261.86952
_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 0.66667 0.33333 0.25000 1.00000
  Tl2 Tl 0.33333 0.66667 0.75000 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.17264 0.82736 0.25000 1.00000
  Cl2 Cl 0.17264 0.34527 0.25000 1.00000
  Cl3 Cl 0.65473 0.82736 0.25000 1.00000
  Cl4 Cl 0.82736 0.17264 0.75000 1.00000
  Cl5 Cl 0.82736 0.65473 0.75000 1.00000
  Cl6 Cl 0.34527 0.17264 0.75000 1.00000
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