导航

HEAS Data Platform · 材料科学计算数据库

Th7(SbRu)2

Alexandria ALEX

Alex-ID: agm003320122 · 空间群: C2/m (#12)

基础信息

化学式
Th7(SbRu)2
Alex-ID
agm003320122
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
383.53
ų
晶胞参数 a
7.9097
Å
晶胞参数 b
7.1904
Å
晶胞参数 c
7.1904
Å
α 角
106.90
°
β 角
96.77
°
γ 角
96.77
°

组成

元素组成(原子分数)
组成信息
化学式
Th7(SbRu)2
Th
7.00 · 63.6%
Sb
2.00 · 18.2%
Ru
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.5148
eV/atom
形成能
-0.0779
eV/atom
校正后总能量
-79.6104
eV
原始总能量
-79.6104
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0355
eV
费米能级态密度
15.1214
总磁矩
0.0001
μB

其他信息

原型 ID

A2B2C7_288_spg12

分解产物

Th6Sb2Ru Th7Ru3 Th5Sb3Ru

计算时间

2022-01-22 12:48:27.574430

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: agm003320122).

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 agm003320122
data_agm003320122
_cell_length_a     7.90971
_cell_length_b     7.19036
_cell_length_c     7.19036
_cell_angle_alpha  106.90150
_cell_angle_beta   96.77214
_cell_angle_gamma  96.77214
_cell_volume       383.53083
_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 0.20003 0.92791 0.46526 1.00000
  Th2 Th 0.79997 0.53474 0.07209 1.00000
  Th3 Th 0.79997 0.07209 0.53474 1.00000
  Th4 Th 0.20003 0.46526 0.92791 1.00000
  Th5 Th 0.00000 0.00000 0.00000 1.00000
  Th6 Th 0.78859 0.57614 0.57614 1.00000
  Th7 Th 0.21141 0.42386 0.42386 1.00000
  Sb1 Sb 0.50000 0.28612 0.71388 1.00000
  Sb2 Sb 0.50000 0.71388 0.28612 1.00000
  Ru1 Ru 0.86538 0.26976 0.26976 1.00000
  Ru2 Ru 0.13462 0.73024 0.73024 1.00000
获取直接链接