导航

HEAS Data Platform · 材料科学计算数据库

LuTlPbCl6

Alexandria ALEX

Alex-ID: agm078699080 · 空间群: P312 (#149)

基础信息

化学式
LuTlPbCl6
Alex-ID
agm078699080
元素数
4
位点数
9
空间群
P312 (#149)
晶系
trigonal
体积
311.09
ų
晶胞参数 a
7.2585
Å
晶胞参数 b
7.2585
Å
晶胞参数 c
6.8179
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
LuTlPbCl6
Lu
1.00 · 11.1%
Tl
1.00 · 11.1%
Pb
1.00 · 11.1%
Cl
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.0466
eV/atom
校正后总能量
-36.5382
eV
原始总能量
-36.5382
eV

电子结构

间接带隙
4.2023
eV
直接带隙
4.2023
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_88_spg174

分解产物

TlPbCl3 LuCl3

计算时间

2025-01-09 02:56:36

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: agm078699080).

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 agm078699080
data_agm078699080
_cell_length_a     7.25854
_cell_length_b     7.25854
_cell_length_c     6.81794
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       311.08700
_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
  Lu1 Lu 0.66667 0.33333 0.50000 1.00000
  Tl1 Tl 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.33333 0.66667 0.50000 1.00000
  Cl1 Cl 0.38232 0.03253 0.72007 1.00000
  Cl2 Cl 0.96747 0.34979 0.72007 1.00000
  Cl3 Cl 0.65021 0.61768 0.72007 1.00000
  Cl4 Cl 0.96747 0.61768 0.27993 1.00000
  Cl5 Cl 0.65021 0.03253 0.27993 1.00000
  Cl6 Cl 0.38232 0.34979 0.27993 1.00000
获取直接链接