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Ba8Pt2Pb

Alexandria ALEX

Alex-ID: agm005996077 · 空间群: P-3m1 (#164)

基础信息

化学式
Ba8Pt2Pb
Alex-ID
agm005996077
元素数
3
位点数
11
空间群
P-3m1 (#164)
晶系
trigonal
体积
636.31
ų
晶胞参数 a
6.5003
Å
晶胞参数 b
10.6336
Å
晶胞参数 c
10.6324
Å
α 角
120.02
°
β 角
90.00
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
Ba8Pt2Pb
Ba
8.00 · 72.7%
Pt
2.00 · 18.2%
Pb
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.2822
eV/atom
形成能
-0.2366
eV/atom
校正后总能量
-33.8694
eV
原始总能量
-33.8694
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
14.0796
总磁矩
-0.0031
μB

其他信息

原型 ID

AB2C8_139_spg164

分解产物

Ba3Pt Ba2Pb

计算时间

2023-09-24 17:42:55

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: agm005996077).

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 agm005996077
data_agm005996077
_cell_length_a     6.50025
_cell_length_b     10.63361
_cell_length_c     10.63236
_cell_angle_alpha  120.02412
_cell_angle_beta   89.99556
_cell_angle_gamma  90.00650
_cell_volume       636.30520
_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
  Ba1 Ba 0.25296 0.66665 0.33323 1.00000
  Ba2 Ba 0.74704 0.33335 0.66673 1.00000
  Ba3 Ba 0.74813 0.82968 0.16780 1.00000
  Ba4 Ba 0.25190 0.16780 0.33819 1.00000
  Ba5 Ba 0.25195 0.66188 0.82952 1.00000
  Ba6 Ba 0.25187 0.17033 0.83219 1.00000
  Ba7 Ba 0.74811 0.83219 0.66180 1.00000
  Ba8 Ba 0.74805 0.33812 0.17047 1.00000
  Pt1 Pt 0.24186 0.33336 0.66677 1.00000
  Pt2 Pt 0.75814 0.66664 0.33320 1.00000
  Pb1 Pb 0.00000 0.00000 1.00000 1.00000
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