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Y10HoTh4

Alexandria ALEX

Alex-ID: agm005998740 · 空间群: I4/mmm (#139)

基础信息

化学式
Y10HoTh4
Alex-ID
agm005998740
元素数
3
位点数
15
空间群
I4/mmm (#139)
晶系
tetragonal
体积
501.65
ų
晶胞参数 a
7.7171
Å
晶胞参数 b
8.9383
Å
晶胞参数 c
8.9383
Å
α 角
79.26
°
β 角
64.43
°
γ 角
64.43
°

组成

元素组成(原子分数)
组成信息
化学式
Y10HoTh4
Y
10.00 · 66.7%
Ho
1.00 · 6.7%
Th
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.3154
eV/atom
形成能
0.3039
eV/atom
校正后总能量
-94.3399
eV
原始总能量
-94.3399
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
22.4522
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C10_59_spg139

分解产物

Ho2Th Y5Ho Y2Th

计算时间

2023-08-08 23:01:30.722064

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: agm005998740).

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 agm005998740
data_agm005998740
_cell_length_a     7.71707
_cell_length_b     8.93831
_cell_length_c     8.93831
_cell_angle_alpha  79.26005
_cell_angle_beta   64.42547
_cell_angle_gamma  64.42548
_cell_volume       501.64908
_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 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.71109 0.20982 0.78988 1.00000
  Y3 Y 0.07909 0.21012 0.20982 1.00000
  Y4 Y 0.49903 0.78988 0.79018 1.00000
  Y5 Y 0.71079 0.79018 0.21012 1.00000
  Y6 Y 0.28891 0.79018 0.21012 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.28921 0.20982 0.78988 1.00000
  Y9 Y 0.50097 0.21012 0.20982 1.00000
  Y10 Y 0.92091 0.78988 0.79018 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.22913 0.99924 0.54251 1.00000
  Th2 Th 0.77163 0.45749 0.99924 1.00000
  Th3 Th 0.22837 0.54251 0.00076 1.00000
  Th4 Th 0.77087 0.00076 0.45749 1.00000
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