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Tb6CeY2

Alexandria ALEX

Alex-ID: agm005643238 · 空间群: Immm (#71)

基础信息

化学式
Tb6CeY2
Alex-ID
agm005643238
元素数
3
位点数
9
空间群
Immm (#71)
晶系
orthorhombic
体积
288.33
ų
晶胞参数 a
3.5070
Å
晶胞参数 b
6.5356
Å
晶胞参数 c
17.1416
Å
α 角
117.52
°
β 角
95.85
°
γ 角
57.54
°

组成

元素组成(原子分数)
组成信息
化学式
Tb6CeY2
Tb
6.00 · 66.7%
Ce
1.00 · 11.1%
Y
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0688
eV/atom
形成能
0.0649
eV/atom
校正后总能量
-46.0699
eV
原始总能量
-46.0699
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0008
eV
费米能级态密度
16.9744
总磁矩
1.3776
μB

其他信息

原型 ID

AB2C6_3455_spg71

分解产物

Tb2Y7 Tb5Y Ce

计算时间

2023-07-12 23:15:16.722532

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: agm005643238).

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 agm005643238
data_agm005643238
_cell_length_a     3.50702
_cell_length_b     6.53556
_cell_length_c     17.14165
_cell_angle_alpha  117.52165
_cell_angle_beta   95.85198
_cell_angle_gamma  57.53656
_cell_volume       288.32703
_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 0.56580 0.15076 0.93385 1.00000
  Tb2 Tb 0.43420 0.84924 0.06615 1.00000
  Tb3 Tb 0.72007 0.16970 0.27975 1.00000
  Tb4 Tb 0.37997 0.18020 0.62002 1.00000
  Tb5 Tb 0.27993 0.83030 0.72025 1.00000
  Tb6 Tb 0.62003 0.81980 0.37998 1.00000
  Ce1 Ce 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.66546 0.50142 0.83425 1.00000
  Y2 Y 0.33454 0.49858 0.16575 1.00000
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