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Ac7GePb4

Alexandria ALEX

Alex-ID: agm003664572 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac7GePb4
Alex-ID
agm003664572
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
462.01
ų
晶胞参数 a
6.2004
Å
晶胞参数 b
9.8501
Å
晶胞参数 c
8.9710
Å
α 角
66.69
°
β 角
69.78
°
γ 角
71.66
°

组成

元素组成（原子分数）
组成信息
化学式
Ac7GePb4
Ac
7.00 · 58.3%
Ge
1.00 · 8.3%
Pb
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.1852
eV/atom
形成能
-0.3872
eV/atom
校正后总能量
-52.8559
eV
原始总能量
-52.8559
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
6.3253
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C7_86_spg12

分解产物

Ac5Pb3 Ac4Ge3 Ac4Pb3

计算时间

2022-04-20 09:02:34.632306

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: agm003664572).

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 agm003664572
data_agm003664572
_cell_length_a     6.20040
_cell_length_b     9.85011
_cell_length_c     8.97100
_cell_angle_alpha  66.69463
_cell_angle_beta   69.78278
_cell_angle_gamma  71.65503
_cell_volume       462.01113
_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 0.82035 0.98202 0.37727 1.00000
  Ac2 Ac 0.17965 0.01798 0.62273 1.00000
  Ac3 Ac 0.05177 0.66655 0.22991 1.00000
  Ac4 Ac 0.94823 0.33345 0.77009 1.00000
  Ac5 Ac 0.32641 0.55478 0.79240 1.00000
  Ac6 Ac 0.50000 0.00000 0.00000 1.00000
  Ac7 Ac 0.67359 0.44522 0.20760 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.57025 0.24633 0.61318 1.00000
  Pb2 Pb 0.42975 0.75367 0.38682 1.00000
  Pb3 Pb 0.74085 0.71659 0.80171 1.00000
  Pb4 Pb 0.25915 0.28341 0.19829 1.00000
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