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Sm6Hg5Bi

Alexandria ALEX

Alex-ID: agm006117380 · 空间群: Immm (#71)

基础信息

化学式
Sm6Hg5Bi
Alex-ID
agm006117380
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
333.92
ų
晶胞参数 a
5.4115
Å
晶胞参数 b
7.5917
Å
晶胞参数 c
9.3728
Å
α 角
113.89
°
β 角
106.84
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sm6Hg5Bi
Hg
5.00 · 41.7%
Sm
6.00 · 50.0%
Bi
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0307
eV/atom
形成能
-0.4902
eV/atom
校正后总能量
-39.9096
eV
原始总能量
-39.9096
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0011
eV
费米能级态密度
12.7095
总磁矩
1.9367
μB

其他信息

原型 ID

AB5C6_55_spg71

分解产物

SmHg SmBi

计算时间

2023-09-08 04:45:15.561460

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: agm006117380).

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 agm006117380
data_agm006117380
_cell_length_a     5.41148
_cell_length_b     7.59166
_cell_length_c     9.37278
_cell_angle_alpha  113.89052
_cell_angle_beta   106.84036
_cell_angle_gamma  90.00097
_cell_volume       333.92122
_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
  Hg1 Hg 0.67385 0.17406 0.34818 1.00000
  Hg2 Hg 0.33338 0.33368 0.66751 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.66662 0.66632 0.33249 1.00000
  Hg5 Hg 0.32615 0.82594 0.65182 1.00000
  Sm1 Sm 0.83160 0.58024 0.66333 1.00000
  Sm2 Sm 0.83166 0.08309 0.66334 1.00000
  Sm3 Sm 0.49994 0.74623 0.99998 1.00000
  Sm4 Sm 0.50006 0.25377 0.00002 1.00000
  Sm5 Sm 0.16834 0.91691 0.33666 1.00000
  Sm6 Sm 0.16840 0.41976 0.33667 1.00000
  Bi1 Bi 0.00000 0.00000 0.00000 1.00000
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