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ThScRu

Alexandria ALEX

Alex-ID: agm005668196 · 空间群: P-62m (#189)

基础信息

化学式
ThScRu
Alex-ID
agm005668196
元素数
3
位点数
18
空间群
P-62m (#189)
晶系
hexagonal
体积
407.09
ų
晶胞参数 a
7.6582
Å
晶胞参数 b
8.6317
Å
晶胞参数 c
8.6317
Å
α 角
55.55
°
β 角
63.67
°
γ 角
63.67
°

组成

元素组成(原子分数)
组成信息
化学式
ThScRu
Th
6.00 · 33.3%
Sc
6.00 · 33.3%
Ru
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0322
eV/atom
形成能
-0.4291
eV/atom
校正后总能量
-145.9030
eV
原始总能量
-145.9030
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
21.8725
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7266_spg189

分解产物

Sc5Ru3 Sc2Ru Th7Ru3

计算时间

2023-06-18 10:19:32.072408

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: agm005668196).

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 agm005668196
data_agm005668196
_cell_length_a     7.65819
_cell_length_b     8.63167
_cell_length_c     8.63167
_cell_angle_alpha  55.54856
_cell_angle_beta   63.66554
_cell_angle_gamma  63.66554
_cell_volume       407.09353
_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 0.17939 0.03651 0.53651 1.00000
  Th2 Th 0.75241 0.96349 0.46349 1.00000
  Th3 Th 0.32656 0.74997 0.24997 1.00000
  Th4 Th 0.32650 0.25003 0.75003 1.00000
  Th5 Th 0.75227 0.46352 0.96352 1.00000
  Th6 Th 0.17932 0.53648 0.03648 1.00000
  Sc1 Sc 0.99217 0.00000 1.00000 1.00000
  Sc2 Sc 0.99217 0.50000 0.50000 1.00000
  Sc3 Sc 0.75360 0.38041 0.38051 1.00000
  Sc4 Sc 0.51452 0.61959 0.61949 1.00000
  Sc5 Sc 0.51452 0.11949 0.11959 1.00000
  Sc6 Sc 0.75360 0.88051 0.88041 1.00000
  Ru1 Ru 0.75320 0.25005 0.75005 1.00000
  Ru2 Ru 0.75331 0.74995 0.24995 1.00000
  Ru3 Ru 0.08750 0.16648 0.16655 1.00000
  Ru4 Ru 0.42054 0.83352 0.83345 1.00000
  Ru5 Ru 0.42054 0.33345 0.33352 1.00000
  Ru6 Ru 0.08750 0.66655 0.66648 1.00000
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