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Th12Tc6Hg

Alexandria ALEX

Alex-ID: agm006132002 · 空间群: Im-3 (#204)

Alexandria Database API

基础信息

化学式
Th12Tc6Hg
Alex-ID
agm006132002
元素数
3
位点数
19
空间群
Im-3 (#204)
晶系
cubic
体积
519.38
ų
晶胞参数 a
8.7708
Å
晶胞参数 b
8.7708
Å
晶胞参数 c
8.7708
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Th12Tc6Hg
Th
12.00 · 63.2%
Tc
6.00 · 31.6%
Hg
1.00 · 5.3%

能量与稳定性

凸包上方能量
0.1387
eV/atom
形成能
-0.0541
eV/atom
校正后总能量
-152.6541
eV
原始总能量
-152.6541
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
20.4272
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C12_0_spg204

分解产物

ThTc2 Th5Tc2Hg Th7Tc3

计算时间

2023-08-30 01:29:41.359799

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: agm006132002).

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 agm006132002
data_agm006132002
_cell_length_a     8.77075
_cell_length_b     8.77075
_cell_length_c     8.77075
_cell_angle_alpha  109.47123
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47121
_cell_volume       519.38441
_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
  Th1 Th 0.30470 0.11995 0.81525 1.00000
  Th2 Th 0.30470 0.48944 0.18475 1.00000
  Th3 Th 0.69530 0.51056 0.81525 1.00000
  Th4 Th 0.69530 0.88005 0.18475 1.00000
  Th5 Th 0.11995 0.81525 0.30470 1.00000
  Th6 Th 0.48944 0.18475 0.30470 1.00000
  Th7 Th 0.51056 0.81525 0.69530 1.00000
  Th8 Th 0.88005 0.18475 0.69530 1.00000
  Th9 Th 0.81525 0.30470 0.11995 1.00000
  Th10 Th 0.18475 0.30470 0.48944 1.00000
  Th11 Th 0.81525 0.69530 0.51056 1.00000
  Th12 Th 0.18475 0.69530 0.88005 1.00000
  Tc1 Tc 0.35837 0.50000 0.85837 1.00000
  Tc2 Tc 0.64163 0.50000 0.14163 1.00000
  Tc3 Tc 0.50000 0.85837 0.35837 1.00000
  Tc4 Tc 0.50000 0.14163 0.64163 1.00000
  Tc5 Tc 0.85837 0.35837 0.50000 1.00000
  Tc6 Tc 0.14163 0.64163 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
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