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Ac7GaPb4

Alexandria ALEX

Alex-ID: agm003667039 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Ac7GaPb4
Alex-ID
agm003667039
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
490.58
ų
晶胞参数 a
5.9537
Å
晶胞参数 b
10.2731
Å
晶胞参数 c
8.9540
Å
α 角
78.02
°
β 角
70.58
°
γ 角
73.16
°

组成

元素组成（原子分数）
组成信息
化学式
Ac7GaPb4
Ac
7.00 · 58.3%
Ga
1.00 · 8.3%
Pb
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2481
eV/atom
形成能
-0.2738
eV/atom
校正后总能量
-49.9075
eV
原始总能量
-49.9075
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0221
eV
费米能级态密度
9.7856
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C7_20_spg12

分解产物

Ac5Ga2Pb Ac4Pb3 AcGa

计算时间

2022-05-04 00:59:13.986085

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: agm003667039).

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 agm003667039
data_agm003667039
_cell_length_a     5.95374
_cell_length_b     10.27313
_cell_length_c     8.95404
_cell_angle_alpha  78.02419
_cell_angle_beta   70.58178
_cell_angle_gamma  73.15567
_cell_volume       490.58477
_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 0.79059 0.86656 0.55226 1.00000
  Ac2 Ac 0.20941 0.13344 0.44774 1.00000
  Ac3 Ac 0.07720 0.69449 0.15111 1.00000
  Ac4 Ac 0.92280 0.30551 0.84889 1.00000
  Ac5 Ac 0.35340 0.56332 0.72988 1.00000
  Ac6 Ac 0.50000 0.00000 0.00000 1.00000
  Ac7 Ac 0.64660 0.43668 0.27012 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.57863 0.21991 0.62284 1.00000
  Pb2 Pb 0.42137 0.78009 0.37716 1.00000
  Pb3 Pb 0.71914 0.65985 0.90188 1.00000
  Pb4 Pb 0.28086 0.34015 0.09812 1.00000
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