Y2Ho12Th

Alexandria ALEX

Alex-ID: agm005777002 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式

Y2Ho12Th

Alex-ID

agm005777002

元素数

位点数

空间群

Cmmm (#65)

晶系

orthorhombic

体积

948.17

Å³

晶胞参数 a

6.6934

晶胞参数 b

6.6934

晶胞参数 c

23.4397

α 角

87.66

β 角

92.34

γ 角

64.90

组成

元素组成（原子分数）

组成信息

化学式

Y2Ho12Th

4.00 · 13.3%

24.00 · 80.0%

2.00 · 6.7%

能量与稳定性

凸包上方能量

0.0777

eV/atom

形成能

0.0734

eV/atom

校正后总能量

-148.3798

原始总能量

-148.3798

电子结构

间接带隙

0.0000

直接带隙

0.0008

费米能级态密度

47.8106

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C12_80_spg65

分解产物

YHo8 Ho2Th Y5Ho

计算时间

2023-07-19 02:25:45.242601

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: agm005777002).

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 agm005777002
data_agm005777002
_cell_length_a     6.69335
_cell_length_b     6.69335
_cell_length_c     23.43967
_cell_angle_alpha  87.65667
_cell_angle_beta   92.34332
_cell_angle_gamma  64.89768
_cell_volume       948.17343
_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 0.56994 0.93006 0.28527 1.00000
  Y2 Y 0.06987 0.43013 0.28523 1.00000
  Y3 Y 0.93006 0.56994 0.71473 1.00000
  Y4 Y 0.43013 0.06987 0.71477 1.00000
  Ho1 Ho 0.70299 0.29696 0.80636 1.00000
  Ho2 Ho 0.20304 0.79701 0.80636 1.00000
  Ho3 Ho 0.71581 0.78419 0.85377 1.00000
  Ho4 Ho 0.48235 0.51763 0.93307 1.00000
  Ho5 Ho 0.07978 0.92035 0.32289 1.00000
  Ho6 Ho 0.01765 0.98237 0.06693 1.00000
  Ho7 Ho 0.64007 0.36041 0.55714 1.00000
  Ho8 Ho 0.57965 0.42022 0.32289 1.00000
  Ho9 Ho 0.21578 0.28422 0.85372 1.00000
  Ho10 Ho 0.78419 0.71581 0.14623 1.00000
  Ho11 Ho 0.14464 0.35536 0.57450 1.00000
  Ho12 Ho 0.85993 0.13959 0.44286 1.00000
  Ho13 Ho 0.92035 0.07978 0.67711 1.00000
  Ho14 Ho 0.35536 0.14464 0.42550 1.00000
  Ho15 Ho 0.28422 0.21578 0.14628 1.00000
  Ho16 Ho 0.85595 0.64405 0.42571 1.00000
  Ho17 Ho 0.64405 0.85595 0.57429 1.00000
  Ho18 Ho 0.79701 0.20304 0.19364 1.00000
  Ho19 Ho 0.13959 0.85993 0.55714 1.00000
  Ho20 Ho 0.42022 0.57965 0.67711 1.00000
  Ho21 Ho 0.98237 0.01765 0.93307 1.00000
  Ho22 Ho 0.29696 0.70299 0.19364 1.00000
  Ho23 Ho 0.36041 0.64007 0.44286 1.00000
  Ho24 Ho 0.51763 0.48235 0.06693 1.00000
  Th1 Th 0.49992 0.00008 0.99997 1.00000
  Th2 Th 0.00008 0.49992 0.00003 1.00000

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