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Sb8PdPt4

Alexandria ALEX

Alex-ID: agm098141663 · 空间群: P-3m1 (#164)

基础信息

化学式
Sb8PdPt4
Alex-ID
agm098141663
元素数
3
位点数
13
空间群
P-3m1 (#164)
晶系
trigonal
体积
310.20
ų
晶胞参数 a
5.4918
Å
晶胞参数 b
8.0758
Å
晶胞参数 c
8.0759
Å
α 角
120.00
°
β 角
89.99
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sb8PdPt4
Sb
8.00 · 61.5%
Pd
1.00 · 7.7%
Pt
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1067
eV/atom
形成能
-0.3639
eV/atom
校正后总能量
-67.2554
eV
原始总能量
-67.2554
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0135
eV
费米能级态密度
7.4892
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_190_spg12

分解产物

Sb2Pt Sb3Pd8 SbPt

计算时间

2025-06-18 02:31:18

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: agm098141663).

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 agm098141663
data_agm098141663
_cell_length_a     5.49182
_cell_length_b     8.07580
_cell_length_c     8.07592
_cell_angle_alpha  119.99712
_cell_angle_beta   89.99473
_cell_angle_gamma  90.00324
_cell_volume       310.19683
_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
  Sb1 Sb 0.25149 0.17274 0.34555 1.00000
  Sb2 Sb 0.25138 0.17283 0.82715 1.00000
  Sb3 Sb 0.27520 0.66658 0.33338 1.00000
  Sb4 Sb 0.25152 0.65448 0.82727 1.00000
  Sb5 Sb 0.74859 0.34565 0.17285 1.00000
  Sb6 Sb 0.72480 0.33324 0.66673 1.00000
  Sb7 Sb 0.74844 0.82724 0.17274 1.00000
  Sb8 Sb 0.74857 0.82715 0.65438 1.00000
  Pd1 Pd 0.50001 0.00021 0.99988 1.00000
  Pt1 Pt 1.00000 0.99995 0.00002 1.00000
  Pt2 Pt 0.99998 0.99992 0.49994 1.00000
  Pt3 Pt 0.99999 0.50005 0.00005 1.00000
  Pt4 Pt 0.00003 0.49995 0.50007 1.00000
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