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ThGe2Ru

Alexandria ALEX

Alex-ID: agm005713425 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
ThGe2Ru
Alex-ID
agm005713425
元素数
3
位点数
16
空间群
Immm (#71)
晶系
orthorhombic
体积
323.32
ų
晶胞参数 a
4.3659
Å
晶胞参数 b
9.1446
Å
晶胞参数 c
9.5526
Å
α 角
118.60
°
β 角
103.21
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
ThGe2Ru
Th
4.00 · 25.0%
Ge
8.00 · 50.0%
Ru
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0026
eV/atom
形成能
-0.6741
eV/atom
校正后总能量
-114.5168
eV
原始总能量
-114.5168
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0411
eV
费米能级态密度
9.2854
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_201_spg71

分解产物

Th2Ge5Ru3 ThGe

计算时间

2023-07-12 02:49:39.362536

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: agm005713425).

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 agm005713425
data_agm005713425
_cell_length_a     4.36592
_cell_length_b     9.14462
_cell_length_c     9.55260
_cell_angle_alpha  118.59699
_cell_angle_beta   103.20997
_cell_angle_gamma  90.00000
_cell_volume       323.31828
_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 0.70995 0.70995 0.41990 1.00000
  Th2 Th 0.50000 0.26155 0.00000 1.00000
  Th3 Th 0.50000 0.73845 1.00000 1.00000
  Th4 Th 0.29005 0.29005 0.58010 1.00000
  Ge1 Ge 0.92241 0.42241 0.84483 1.00000
  Ge2 Ge 0.69736 0.35551 0.39471 1.00000
  Ge3 Ge 0.69736 0.03921 0.39471 1.00000
  Ge4 Ge 0.30264 0.64449 0.60529 1.00000
  Ge5 Ge 0.07868 0.07868 0.15736 1.00000
  Ge6 Ge 0.07759 0.57759 0.15517 1.00000
  Ge7 Ge 0.92132 0.92132 0.84264 1.00000
  Ge8 Ge 0.30264 0.96079 0.60529 1.00000
  Ru1 Ru 0.85689 0.60953 0.71378 1.00000
  Ru2 Ru 0.14311 0.39047 0.28622 1.00000
  Ru3 Ru 0.14311 0.89576 0.28622 1.00000
  Ru4 Ru 0.85689 0.10424 0.71378 1.00000
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