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AcSb7Pb12

Alexandria ALEX

Alex-ID: agm005802563 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
AcSb7Pb12
Alex-ID
agm005802563
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
653.15
ų
晶胞参数 a
9.0769
Å
晶胞参数 b
9.6044
Å
晶胞参数 c
9.6044
Å
α 角
69.44
°
β 角
71.64
°
γ 角
108.36
°

组成

元素组成（原子分数）
组成信息
化学式
AcSb7Pb12
Ac
1.00 · 5.0%
Sb
7.00 · 35.0%
Pb
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0540
eV/atom
形成能
-0.0678
eV/atom
校正后总能量
-78.8215
eV
原始总能量
-78.8215
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.2742
总磁矩
0.0000
μB

其他信息

原型 ID

AB7C12_31_spg148

分解产物

Pb AcSb Sb

计算时间

2023-07-16 08:28:41.558431

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: agm005802563).

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 agm005802563
data_agm005802563
_cell_length_a     9.07689
_cell_length_b     9.60435
_cell_length_c     9.60435
_cell_angle_alpha  69.44312
_cell_angle_beta   71.63757
_cell_angle_gamma  108.36244
_cell_volume       653.14841
_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
  Ac1 Ac 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.81519 0.19170 0.18642 1.00000
  Sb2 Sb 0.99839 0.81358 0.37812 1.00000
  Sb3 Sb 0.37651 0.37812 0.80830 1.00000
  Sb4 Sb 0.50000 0.00000 0.00000 1.00000
  Sb5 Sb 0.62349 0.62188 0.19170 1.00000
  Sb6 Sb 0.00161 0.18642 0.62188 1.00000
  Sb7 Sb 0.18481 0.80830 0.81358 1.00000
  Pb1 Pb 0.93101 0.52641 0.21055 1.00000
  Pb2 Pb 0.85844 0.78945 0.73695 1.00000
  Pb3 Pb 0.59981 0.35151 0.03038 1.00000
  Pb4 Pb 0.36981 0.96962 0.38189 1.00000
  Pb5 Pb 0.59540 0.73695 0.47359 1.00000
  Pb6 Pb 0.75170 0.38189 0.64849 1.00000
  Pb7 Pb 0.24830 0.61811 0.35151 1.00000
  Pb8 Pb 0.40460 0.26305 0.52641 1.00000
  Pb9 Pb 0.63019 0.03038 0.61811 1.00000
  Pb10 Pb 0.40019 0.64849 0.96962 1.00000
  Pb11 Pb 0.14156 0.21055 0.26305 1.00000
  Pb12 Pb 0.06899 0.47359 0.78945 1.00000
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