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Y12Ho5Th2

Alexandria ALEX

Alex-ID: agm011877181 · 空间群: P-1 (#2)

基础信息

化学式
Y12Ho5Th2
Alex-ID
agm011877181
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
608.80
ų
晶胞参数 a
7.9697
Å
晶胞参数 b
7.9810
Å
晶胞参数 c
10.6875
Å
α 角
107.31
°
β 角
94.37
°
γ 角
107.45
°

组成

元素组成(原子分数)
组成信息
化学式
Y12Ho5Th2
Y
12.00 · 63.2%
Ho
5.00 · 26.3%
Th
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.0372
eV/atom
形成能
0.0289
eV/atom
校正后总能量
-114.7448
eV
原始总能量
-114.7448
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
30.1799
总磁矩
0.0001
μB

其他信息

原型 ID

A2B5C12_417_spg2

分解产物

Ho2Th Y5Ho Y2Th

计算时间

2024-07-14 08:35:52.283853

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: agm011877181).

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 agm011877181
data_agm011877181
_cell_length_a     7.96971
_cell_length_b     7.98096
_cell_length_c     10.68753
_cell_angle_alpha  107.31473
_cell_angle_beta   94.37251
_cell_angle_gamma  107.45315
_cell_volume       608.79937
_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 0.02599 0.71562 0.13052 1.00000
  Y2 Y 0.07785 0.13151 0.39402 1.00000
  Y3 Y 0.44816 0.07799 0.23495 1.00000
  Y4 Y 0.76574 0.61122 0.81686 1.00000
  Y5 Y 0.13277 0.55470 0.65927 1.00000
  Y6 Y 0.34269 0.23443 0.71048 1.00000
  Y7 Y 0.65731 0.76557 0.28952 1.00000
  Y8 Y 0.23426 0.38878 0.18314 1.00000
  Y9 Y 0.86723 0.44530 0.34073 1.00000
  Y10 Y 0.92215 0.86849 0.60598 1.00000
  Y11 Y 0.55184 0.92201 0.76505 1.00000
  Y12 Y 0.97401 0.28438 0.86948 1.00000
  Ho1 Ho 0.60274 0.33777 0.02552 1.00000
  Ho2 Ho 0.29148 0.81504 0.44871 1.00000
  Ho3 Ho 0.50000 0.50000 0.50000 1.00000
  Ho4 Ho 0.70852 0.18496 0.55129 1.00000
  Ho5 Ho 0.39726 0.66223 0.97448 1.00000
  Th1 Th 0.18292 0.97387 0.92193 1.00000
  Th2 Th 0.81708 0.02613 0.07807 1.00000
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