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Th5Ge7Ru9

Alexandria ALEX

Alex-ID: agm009331120 · 空间群: P-6 (#174)

Alexandria Database API

基础信息

化学式
Th5Ge7Ru9
Alex-ID
agm009331120
元素数
3
位点数
21
空间群
P-6 (#174)
晶系
hexagonal
体积
393.67
ų
晶胞参数 a
10.2662
Å
晶胞参数 b
10.2662
Å
晶胞参数 c
4.3130
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
Th5Ge7Ru9
Th
5.00 · 23.8%
Ge
7.00 · 33.3%
Ru
9.00 · 42.9%

能量与稳定性

凸包上方能量
0.1617
eV/atom
形成能
-0.5211
eV/atom
校正后总能量
-163.8592
eV
原始总能量
-163.8592
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
17.8822
总磁矩
0.0002
μB

其他信息

原型 ID

A5B7C9_0_spg174

分解产物

Th4Ge6Ru7 Ru ThRu

计算时间

2024-04-07 01:17:52

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: agm009331120).

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 agm009331120
data_agm009331120
_cell_length_a     10.26623
_cell_length_b     10.26623
_cell_length_c     4.31301
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       393.67089
_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 0.00000 0.00000 0.50000 1.00000
  Th2 Th 0.33333 0.66667 0.00000 1.00000
  Th3 Th 0.91427 0.44720 0.00000 1.00000
  Th4 Th 0.53293 0.08573 0.00000 1.00000
  Th5 Th 0.55280 0.46707 0.00000 1.00000
  Ge1 Ge 0.24987 0.16706 0.00000 1.00000
  Ge2 Ge 0.83294 0.08281 0.00000 1.00000
  Ge3 Ge 0.91719 0.75013 0.00000 1.00000
  Ge4 Ge 0.55670 0.67851 0.50000 1.00000
  Ge5 Ge 0.32149 0.87819 0.50000 1.00000
  Ge6 Ge 0.12181 0.44330 0.50000 1.00000
  Ge7 Ge 0.66667 0.33333 0.50000 1.00000
  Ru1 Ru 0.19732 0.89788 0.00000 1.00000
  Ru2 Ru 0.10212 0.29944 0.00000 1.00000
  Ru3 Ru 0.70056 0.80268 0.00000 1.00000
  Ru4 Ru 0.33168 0.39334 0.50000 1.00000
  Ru5 Ru 0.60666 0.93834 0.50000 1.00000
  Ru6 Ru 0.06166 0.66832 0.50000 1.00000
  Ru7 Ru 0.36645 0.14494 0.50000 1.00000
  Ru8 Ru 0.85506 0.22151 0.50000 1.00000
  Ru9 Ru 0.77849 0.63355 0.50000 1.00000
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