Y2ThSc12

Alexandria ALEX

Alex-ID: agm005770148 · 空间群: P4/nbm (#125)

Alexandria Database API

基础信息

化学式

Y2ThSc12

Alex-ID

agm005770148

元素数

位点数

空间群

P4/nbm (#125)

晶系

tetragonal

体积

846.81

Å³

晶胞参数 a

6.6844

晶胞参数 b

6.6844

晶胞参数 c

18.9524

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Y2ThSc12

4.00 · 13.3%

2.00 · 6.7%

24.00 · 80.0%

能量与稳定性

凸包上方能量

0.5702

eV/atom

形成能

0.5676

eV/atom

校正后总能量

-175.6261

原始总能量

-175.6261

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

61.8440

总磁矩

5.9137

μB

其他信息

原型 ID

AB2C12_114_spg125

分解产物

Y2Th Sc

计算时间

2023-07-23 19:54:37.224311

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: agm005770148).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm005770148
data_agm005770148
_cell_length_a     6.68438
_cell_length_b     6.68438
_cell_length_c     18.95238
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       846.80886
_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
  Y1 Y 0.50000 0.00000 0.27077 1.00000
  Y2 Y 0.00000 0.50000 0.27077 1.00000
  Y3 Y 0.00000 0.50000 0.72923 1.00000
  Y4 Y 0.50000 0.00000 0.72923 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
  Th2 Th 0.00000 0.50000 0.00000 1.00000
  Sc1 Sc 0.50000 0.50000 0.76411 1.00000
  Sc2 Sc 0.00000 0.00000 0.76411 1.00000
  Sc3 Sc 0.74778 0.75222 0.87335 1.00000
  Sc4 Sc 0.24778 0.74778 0.87335 1.00000
  Sc5 Sc 0.00000 0.00000 0.38996 1.00000
  Sc6 Sc 0.25222 0.75222 0.12665 1.00000
  Sc7 Sc 0.84735 0.34735 0.56024 1.00000
  Sc8 Sc 0.50000 0.50000 0.38996 1.00000
  Sc9 Sc 0.25222 0.24778 0.87335 1.00000
  Sc10 Sc 0.75222 0.74778 0.12665 1.00000
  Sc11 Sc 0.34735 0.15265 0.56024 1.00000
  Sc12 Sc 0.65265 0.15265 0.43976 1.00000
  Sc13 Sc 0.00000 0.00000 0.61004 1.00000
  Sc14 Sc 0.15265 0.34735 0.43976 1.00000
  Sc15 Sc 0.24778 0.25222 0.12665 1.00000
  Sc16 Sc 0.84735 0.65265 0.43976 1.00000
  Sc17 Sc 0.65265 0.84735 0.56024 1.00000
  Sc18 Sc 0.00000 0.00000 0.23589 1.00000
  Sc19 Sc 0.15265 0.65265 0.56024 1.00000
  Sc20 Sc 0.50000 0.50000 0.61004 1.00000
  Sc21 Sc 0.75222 0.25222 0.87335 1.00000
  Sc22 Sc 0.50000 0.50000 0.23589 1.00000
  Sc23 Sc 0.34735 0.84735 0.43976 1.00000
  Sc24 Sc 0.74778 0.24778 0.12665 1.00000

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