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BaPtPb2

Alexandria ALEX

Alex-ID: agm005687510 · 空间群: C2/c (#15)

基础信息

化学式
BaPtPb2
Alex-ID
agm005687510
元素数
3
位点数
8
空间群
C2/c (#15)
晶系
monoclinic
体积
252.11
ų
晶胞参数 a
7.1316
Å
晶胞参数 b
6.3648
Å
晶胞参数 c
7.1162
Å
α 角
77.50
°
β 角
59.93
°
γ 角
64.41
°

组成

元素组成(原子分数)
组成信息
化学式
BaPtPb2
Ba
2.00 · 25.0%
Pt
2.00 · 25.0%
Pb
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.0543
eV/atom
形成能
-0.4856
eV/atom
校正后总能量
-34.7395
eV
原始总能量
-34.7395
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0501
eV
费米能级态密度
3.7971
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_8830_spg15

分解产物

BaPtPb2

计算时间

2023-07-11 20:27:44.502706

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: agm005687510).

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 agm005687510
data_agm005687510
_cell_length_a     7.13163
_cell_length_b     6.36481
_cell_length_c     7.11621
_cell_angle_alpha  77.49916
_cell_angle_beta   59.92828
_cell_angle_gamma  64.40726
_cell_volume       252.11091
_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 0.89049 0.25000 0.21902 1.00000
  Ba2 Ba 0.10951 0.75000 0.78098 1.00000
  Pt1 Pt 0.18420 0.25000 0.63159 1.00000
  Pt2 Pt 0.81580 0.75000 0.36841 1.00000
  Pb1 Pb 0.28378 0.54774 0.25135 1.00000
  Pb2 Pb 0.46487 0.95226 0.25135 1.00000
  Pb3 Pb 0.71622 0.45226 0.74865 1.00000
  Pb4 Pb 0.53513 0.04774 0.74865 1.00000
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