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ThPbCl14

Alexandria ALEX

Alex-ID: agm005802988 · 空间群: P1 (#1)

基础信息

化学式
ThPbCl14
Alex-ID
agm005802988
元素数
3
位点数
16
空间群
P1 (#1)
晶系
triclinic
体积
644.28
ų
晶胞参数 a
8.9010
Å
晶胞参数 b
7.2728
Å
晶胞参数 c
13.4203
Å
α 角
58.56
°
β 角
118.00
°
γ 角
112.15
°

组成

元素组成(原子分数)
组成信息
化学式
ThPbCl14
Th
1.00 · 6.3%
Pb
1.00 · 6.3%
Cl
14.00 · 87.5%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.3399
eV/atom
校正后总能量
-50.1235
eV
原始总能量
-50.1235
eV

电子结构

间接带隙
1.1033
eV
直接带隙
1.1141
eV
费米能级态密度
-0.0581
总磁矩
0.1318
μB

其他信息

原型 ID

ABC14_50_spg1

分解产物

ThPbCl14

计算时间

2023-07-21 01:26:15.340393

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: agm005802988).

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 agm005802988
data_agm005802988
_cell_length_a     8.90102
_cell_length_b     7.27278
_cell_length_c     13.42034
_cell_angle_alpha  58.55822
_cell_angle_beta   118.00270
_cell_angle_gamma  112.15365
_cell_volume       644.27728
_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
  Th1 Th 0.68805 0.27312 0.84604 1.00000
  Pb1 Pb 0.57583 0.67421 0.17642 1.00000
  Cl1 Cl 0.29189 0.88419 0.44175 1.00000
  Cl2 Cl 0.87711 0.95357 0.61542 1.00000
  Cl3 Cl 0.70769 0.68292 0.88199 1.00000
  Cl4 Cl 0.93798 0.64537 0.71964 1.00000
  Cl5 Cl 0.44173 0.08661 0.94525 1.00000
  Cl6 Cl 0.18519 0.15249 0.34838 1.00000
  Cl7 Cl 0.53918 0.94576 0.74809 1.00000
  Cl8 Cl 0.81989 0.89071 0.09083 1.00000
  Cl9 Cl 0.97806 0.21821 0.86025 1.00000
  Cl10 Cl 0.89070 0.42773 0.02963 1.00000
  Cl11 Cl 0.34832 0.49822 0.04680 1.00000
  Cl12 Cl 0.50966 0.82144 0.27296 1.00000
  Cl13 Cl 0.47533 0.46509 0.62591 1.00000
  Cl14 Cl 0.73341 0.38036 0.35065 1.00000
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