Ac6Hg5Pb

Alexandria ALEX

Alex-ID: agm006116765 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Ac6Hg5Pb

Alex-ID

agm006116765

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

404.19

Å³

晶胞参数 a

5.7629

晶胞参数 b

8.0989

晶胞参数 c

9.9846

α 角

113.93

β 角

106.77

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ac6Hg5Pb

1.00 · 8.3%

6.00 · 50.0%

5.00 · 41.7%

能量与稳定性

凸包上方能量

0.0192

eV/atom

形成能

-0.4483

eV/atom

校正后总能量

-35.5433

原始总能量

-35.5433

电子结构

间接带隙

0.0000

直接带隙

0.0041

费米能级态密度

14.0132

总磁矩

1.7992

μB

其他信息

原型 ID

AB5C6_55_spg71

分解产物

Ac3Hg4 Ac4Pb3 AcHg

计算时间

2023-08-27 17:16:39.729974

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: agm006116765).

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 agm006116765
data_agm006116765
_cell_length_a     5.76294
_cell_length_b     8.09894
_cell_length_c     9.98461
_cell_angle_alpha  113.92602
_cell_angle_beta   106.77239
_cell_angle_gamma  90.00291
_cell_volume       404.18561
_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
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  Ac1 Ac 0.83206 0.58096 0.66424 1.00000
  Ac2 Ac 0.83218 0.08329 0.66424 1.00000
  Ac3 Ac 0.49989 0.74788 0.00000 1.00000
  Ac4 Ac 0.50011 0.25212 1.00000 1.00000
  Ac5 Ac 0.16782 0.91671 0.33576 1.00000
  Ac6 Ac 0.16794 0.41904 0.33576 1.00000
  Hg1 Hg 0.66866 0.16866 0.33733 1.00000
  Hg2 Hg 0.33278 0.33278 0.66556 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.66722 0.66722 0.33444 1.00000
  Hg5 Hg 0.33134 0.83134 0.66267 1.00000

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