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Er6Hg5Pb

Alexandria ALEX

Alex-ID: agm006116785 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Er6Hg5Pb
Alex-ID
agm006116785
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
306.71
ų
晶胞参数 a
5.2804
Å
晶胞参数 b
7.3173
Å
晶胞参数 c
8.3803
Å
α 角
90.00
°
β 角
71.30
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Er6Hg5Pb
Pb
1.00 · 8.3%
Hg
5.00 · 41.7%
Er
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0165
eV/atom
形成能
-0.4391
eV/atom
校正后总能量
-38.1599
eV
原始总能量
-38.1599
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0077
eV
费米能级态密度
11.0386
总磁矩
-0.0014
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Er5Pb4 Er3Hg4 ErHg

计算时间

2023-09-16 20:29:20.378541

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: agm006116785).

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 agm006116785
data_agm006116785
_cell_length_a     5.28040
_cell_length_b     7.31734
_cell_length_c     8.38025
_cell_angle_alpha  90.00017
_cell_angle_beta   71.29997
_cell_angle_gamma  90.00042
_cell_volume       306.70713
_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 1.00000 0.00000 1.00000 1.00000
  Hg1 Hg 0.66434 0.50000 0.67083 1.00000
  Hg2 Hg 0.32731 1.00000 0.34636 1.00000
  Hg3 Hg 0.00000 0.50000 1.00000 1.00000
  Hg4 Hg 0.67269 1.00000 0.65364 1.00000
  Hg5 Hg 0.33566 0.50000 0.32917 1.00000
  Er1 Er 0.83104 0.74570 0.33815 1.00000
  Er2 Er 0.83104 0.25429 0.33815 1.00000
  Er3 Er 0.50000 0.25337 0.00000 1.00000
  Er4 Er 0.50000 0.74664 0.00000 1.00000
  Er5 Er 0.16896 0.74570 0.66185 1.00000
  Er6 Er 0.16896 0.25429 0.66185 1.00000
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