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Pa5SiSb3

Alexandria ALEX

Alex-ID: agm005966491 · 空间群: P6_3/mcm (#193)

Alexandria Database API

基础信息

化学式
Pa5SiSb3
Alex-ID
agm005966491
元素数
3
位点数
18
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
447.60
ų
晶胞参数 a
6.1655
Å
晶胞参数 b
9.1558
Å
晶胞参数 c
9.1558
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Pa5SiSb3
Pa
10.00 · 55.6%
Si
2.00 · 11.1%
Sb
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.5462
eV/atom
校正后总能量
-140.3995
eV
原始总能量
-140.3995
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0058
eV
费米能级态密度
34.8735
总磁矩
0.0050
μB

其他信息

原型 ID

AB3C5_8_spg193

分解产物

Pa5SiSb3

计算时间

2023-08-01 09:10:31.701555

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: agm005966491).

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 agm005966491
data_agm005966491
_cell_length_a     6.16547
_cell_length_b     9.15581
_cell_length_c     9.15581
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       447.59992
_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
  Pa1 Pa 0.00000 0.33333 0.66667 1.00000
  Pa2 Pa 0.50000 0.66667 0.33333 1.00000
  Pa3 Pa 0.00000 0.66667 0.33333 1.00000
  Pa4 Pa 0.50000 0.33333 0.66667 1.00000
  Pa5 Pa 0.75000 0.73522 0.00000 1.00000
  Pa6 Pa 0.75000 0.26478 0.26478 1.00000
  Pa7 Pa 0.75000 0.00000 0.73522 1.00000
  Pa8 Pa 0.25000 0.26478 1.00000 1.00000
  Pa9 Pa 0.25000 0.73522 0.73522 1.00000
  Pa10 Pa 0.25000 1.00000 0.26478 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.00000 1.00000
  Sb1 Sb 0.75000 0.38487 1.00000 1.00000
  Sb2 Sb 0.75000 0.61513 0.61513 1.00000
  Sb3 Sb 0.75000 1.00000 0.38487 1.00000
  Sb4 Sb 0.25000 0.61513 0.00000 1.00000
  Sb5 Sb 0.25000 0.38487 0.38487 1.00000
  Sb6 Sb 0.25000 0.00000 0.61513 1.00000
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