Ac6P4Pb

Alexandria ALEX

Alex-ID: agm006087752 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式

Ac6P4Pb

Alex-ID

agm006087752

元素数

位点数

空间群

Cmcm (#63)

晶系

orthorhombic

体积

749.23

Å³

晶胞参数 a

4.4668

晶胞参数 b

7.6670

晶胞参数 c

22.8690

α 角

90.00

β 角

90.00

γ 角

106.94

组成

元素组成（原子分数）

组成信息

化学式

Ac6P4Pb

12.00 · 54.5%

8.00 · 36.4%

2.00 · 9.1%

能量与稳定性

凸包上方能量

0.0015

eV/atom

形成能

-1.2001

eV/atom

校正后总能量

-126.3983

原始总能量

-126.3983

电子结构

间接带隙

0.0000

直接带隙

0.0010

费米能级态密度

9.1190

总磁矩

1.7687

μB

其他信息

原型 ID

AB4C6_36_spg63

分解产物

Ac5Pb3 Ac7P5Pb Ac

计算时间

2023-10-07 13:17:51

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: agm006087752).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006087752
data_agm006087752
_cell_length_a     4.46682
_cell_length_b     7.66702
_cell_length_c     22.86897
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.93585
_cell_volume       749.23279
_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 0.50000 0.00000 0.00000 1.00000
  Ac2 Ac 0.50000 0.00000 0.50000 1.00000
  Ac3 Ac 0.04200 0.08400 0.34282 1.00000
  Ac4 Ac 0.95800 0.91600 0.65718 1.00000
  Ac5 Ac 0.95800 0.91600 0.84282 1.00000
  Ac6 Ac 0.04200 0.08400 0.15718 1.00000
  Ac7 Ac 0.77369 0.54737 0.41896 1.00000
  Ac8 Ac 0.22631 0.45263 0.58104 1.00000
  Ac9 Ac 0.22631 0.45263 0.91896 1.00000
  Ac10 Ac 0.77369 0.54737 0.08104 1.00000
  Ac11 Ac 0.33811 0.67623 0.25000 1.00000
  Ac12 Ac 0.66189 0.32377 0.75000 1.00000
  P1 P 0.86200 0.72399 0.54085 1.00000
  P2 P 0.40925 0.81851 0.12434 1.00000
  P3 P 0.13800 0.27601 0.45915 1.00000
  P4 P 0.59075 0.18149 0.87566 1.00000
  P5 P 0.86200 0.72399 0.95915 1.00000
  P6 P 0.13800 0.27601 0.04085 1.00000
  P7 P 0.59075 0.18149 0.62434 1.00000
  P8 P 0.40925 0.81851 0.37566 1.00000
  Pb1 Pb 0.66228 0.32457 0.25000 1.00000
  Pb2 Pb 0.33772 0.67543 0.75000 1.00000

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