导航

HEAS Data Platform · 材料科学计算数据库

Th6InHg5

Alexandria ALEX

Alex-ID: agm006115800 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Th6InHg5
Alex-ID
agm006115800
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
340.22
ų
晶胞参数 a
5.5069
Å
晶胞参数 b
7.4619
Å
晶胞参数 c
8.7254
Å
α 角
90.00
°
β 角
71.61
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Th6InHg5
Hg
5.00 · 41.7%
Th
6.00 · 50.0%
In
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0505
eV/atom
形成能
-0.1625
eV/atom
校正后总能量
-51.0587
eV
原始总能量
-51.0587
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
10.9445
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Th2InHg ThHg

计算时间

2023-08-29 01:22:15.054060

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: agm006115800).

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 agm006115800
data_agm006115800
_cell_length_a     5.50692
_cell_length_b     7.46186
_cell_length_c     8.72538
_cell_angle_alpha  90.00014
_cell_angle_beta   71.60514
_cell_angle_gamma  90.00042
_cell_volume       340.22247
_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 0.66554 0.50000 0.66891 1.00000
  Hg2 Hg 0.33061 1.00000 0.33878 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.66939 0.00000 0.66122 1.00000
  Hg5 Hg 0.33446 0.50000 0.33109 1.00000
  Th1 Th 0.83337 0.74810 0.33327 1.00000
  Th2 Th 0.83336 0.25190 0.33327 1.00000
  Th3 Th 0.50001 0.24920 1.00000 1.00000
  Th4 Th 0.49999 0.75080 0.00000 1.00000
  Th5 Th 0.16664 0.74810 0.66673 1.00000
  Th6 Th 0.16663 0.25190 0.66673 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
获取直接链接