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BPPt6Pb

Alexandria ALEX

Alex-ID: agm005070592 · 空间群: Imma (#74)

基础信息

化学式
BPPt6Pb
Alex-ID
agm005070592
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
322.29
ų
晶胞参数 a
7.4061
Å
晶胞参数 b
7.9729
Å
晶胞参数 c
7.7068
Å
α 角
121.15
°
β 角
118.72
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BPPt6Pb
B
2.00 · 11.1%
P
2.00 · 11.1%
Pt
12.00 · 66.7%
Pb
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.0547
eV/atom
形成能
-0.2131
eV/atom
校正后总能量
-108.4836
eV
原始总能量
-108.4836
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0114
eV
费米能级态密度
4.6208
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_3_spg74

分解产物

P2Pt5 BPt2 Pt PtPb

计算时间

2022-08-06 07:38:21.249643

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: agm005070592).

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 agm005070592
data_agm005070592
_cell_length_a     7.40611
_cell_length_b     7.97289
_cell_length_c     7.70677
_cell_angle_alpha  121.14902
_cell_angle_beta   118.71769
_cell_angle_gamma  90.00000
_cell_volume       322.28523
_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
  B1 B 0.50000 0.50000 0.00000 1.00000
  B2 B 0.50000 0.00000 0.00000 1.00000
  P1 P 0.50000 0.00000 0.50000 1.00000
  P2 P 0.00000 0.00000 0.50000 1.00000
  Pt1 Pt 0.42193 0.67193 0.84386 1.00000
  Pt2 Pt 0.87723 0.12723 0.75446 1.00000
  Pt3 Pt 0.84820 0.10566 0.24690 1.00000
  Pt4 Pt 0.39870 0.64124 0.24690 1.00000
  Pt5 Pt 0.39870 0.10566 0.24690 1.00000
  Pt6 Pt 0.84820 0.64124 0.24690 1.00000
  Pt7 Pt 0.57807 0.32807 0.15614 1.00000
  Pt8 Pt 0.12277 0.87277 0.24554 1.00000
  Pt9 Pt 0.15180 0.89434 0.75310 1.00000
  Pt10 Pt 0.60130 0.35876 0.75310 1.00000
  Pt11 Pt 0.60130 0.89434 0.75310 1.00000
  Pt12 Pt 0.15180 0.35876 0.75310 1.00000
  Pb1 Pb 0.84145 0.59145 0.68290 1.00000
  Pb2 Pb 0.15855 0.40855 0.31710 1.00000
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