导航

HEAS Data Platform · 材料科学计算数据库

TlCuP2PbSe5

Alexandria ALEX

Alex-ID: agm010884841 · 空间群: P-1 (#2)

基础信息

化学式
TlCuP2PbSe5
Alex-ID
agm010884841
元素数
5
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
547.62
ų
晶胞参数 a
8.1747
Å
晶胞参数 b
8.8404
Å
晶胞参数 c
9.6598
Å
α 角
97.21
°
β 角
105.32
°
γ 角
120.98
°

组成

元素组成(原子分数)
组成信息
化学式
TlCuP2PbSe5
Tl
2.00 · 10.0%
Cu
2.00 · 10.0%
P
4.00 · 20.0%
Pb
2.00 · 10.0%
Se
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0733
eV/atom
形成能
-0.2074
eV/atom
校正后总能量
-81.1632
eV
原始总能量
-81.1632
eV

电子结构

间接带隙
1.2292
eV
直接带隙
1.3647
eV
费米能级态密度
-0.0024
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2E5_12_spg2

分解产物

PPbSe3 Tl2PSe3 TlCuPSe3 CuP2 PbSe

计算时间

2024-05-05 09:22:48.922904

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: agm010884841).

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 agm010884841
data_agm010884841
_cell_length_a     8.17469
_cell_length_b     8.84042
_cell_length_c     9.65981
_cell_angle_alpha  97.20642
_cell_angle_beta   105.31606
_cell_angle_gamma  120.98300
_cell_volume       547.62466
_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 0.08235 0.85255 0.63812 1.00000
  Tl2 Tl 0.91765 0.14745 0.36188 1.00000
  Cu1 Cu 0.32457 0.70704 0.37504 1.00000
  Cu2 Cu 0.67543 0.29296 0.62496 1.00000
  P1 P 0.35661 0.95204 0.14835 1.00000
  P2 P 0.64339 0.04796 0.85165 1.00000
  P3 P 0.43698 0.37562 0.31790 1.00000
  P4 P 0.56302 0.62438 0.68210 1.00000
  Pb1 Pb 0.78977 0.53857 0.08842 1.00000
  Pb2 Pb 0.21023 0.46143 0.91158 1.00000
  Se1 Se 0.33590 0.19003 0.07559 1.00000
  Se2 Se 0.66410 0.80997 0.92441 1.00000
  Se3 Se 0.21099 0.89981 0.32341 1.00000
  Se4 Se 0.78901 0.10019 0.67659 1.00000
  Se5 Se 0.91384 0.28255 0.07150 1.00000
  Se6 Se 0.08616 0.71745 0.92850 1.00000
  Se7 Se 0.75610 0.43039 0.43221 1.00000
  Se8 Se 0.24390 0.56961 0.56779 1.00000
  Se9 Se 0.49289 0.36024 0.74815 1.00000
  Se10 Se 0.50711 0.63976 0.25185 1.00000
获取直接链接