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Tb4Y10Th

Alexandria ALEX

Alex-ID: agm005998755 · 空间群: I4/m (#87)

基础信息

化学式
Tb4Y10Th
Alex-ID
agm005998755
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
500.53
ų
晶胞参数 a
10.4525
Å
晶胞参数 b
8.6718
Å
晶胞参数 c
8.6718
Å
α 角
68.70
°
β 角
52.94
°
γ 角
52.94
°

组成

元素组成(原子分数)
组成信息
化学式
Tb4Y10Th
Tb
4.00 · 26.7%
Y
10.00 · 66.7%
Th
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.3988
eV/atom
形成能
0.3927
eV/atom
校正后总能量
-84.6911
eV
原始总能量
-84.6911
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0026
eV
费米能级态密度
26.5207
总磁矩
0.3241
μB

其他信息

原型 ID

AB4C10_62_spg87

分解产物

Tb2Y7 Y2Th Tb5Y

计算时间

2023-08-08 20:36:45.453315

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: agm005998755).

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 agm005998755
data_agm005998755
_cell_length_a     10.45246
_cell_length_b     8.67177
_cell_length_c     8.67177
_cell_angle_alpha  68.70237
_cell_angle_beta   52.93854
_cell_angle_gamma  52.93854
_cell_volume       500.52811
_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
  Tb1 Tb 0.33395 0.73333 0.59878 1.00000
  Tb2 Tb 0.93272 0.40122 0.73333 1.00000
  Tb3 Tb 0.06728 0.59878 0.26667 1.00000
  Tb4 Tb 0.66605 0.26667 0.40122 1.00000
  Y1 Y 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.54796 0.32396 0.90354 1.00000
  Y3 Y 0.12809 0.09646 0.32396 1.00000
  Y4 Y 0.54851 0.90354 0.67604 1.00000
  Y5 Y 0.77545 0.67604 0.09646 1.00000
  Y6 Y 0.45204 0.67604 0.09646 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.22455 0.32396 0.90354 1.00000
  Y9 Y 0.45149 0.09646 0.32396 1.00000
  Y10 Y 0.87191 0.90354 0.67604 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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