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Tb2Sm2Y5

Alexandria ALEX

Alex-ID: agm008758564 · 空间群: C2/m (#12)

基础信息

化学式
Tb2Sm2Y5
Alex-ID
agm008758564
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
292.09
ų
晶胞参数 a
7.9918
Å
晶胞参数 b
7.9918
Å
晶胞参数 c
10.7650
Å
α 角
77.10
°
β 角
77.10
°
γ 角
25.88
°

组成

元素组成(原子分数)
组成信息
化学式
Tb2Sm2Y5
Tb
2.00 · 22.2%
Sm
2.00 · 22.2%
Y
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.0208
eV/atom
形成能
0.0143
eV/atom
校正后总能量
-50.8981
eV
原始总能量
-50.8981
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
11.2745
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_312_spg12

分解产物

Tb2Sm3Y4 Tb(SmY3)2 Tb5Y

计算时间

2024-05-17 07:35:50.335076

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: agm008758564).

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 agm008758564
data_agm008758564
_cell_length_a     7.99181
_cell_length_b     7.99181
_cell_length_c     10.76503
_cell_angle_alpha  77.09803
_cell_angle_beta   77.09803
_cell_angle_gamma  25.87664
_cell_volume       292.09042
_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 0.66728 0.66728 0.60993 1.00000
  Tb2 Tb 0.33272 0.33272 0.39007 1.00000
  Sm1 Sm 0.00058 0.00058 0.83097 1.00000
  Sm2 Sm 0.99942 0.99942 0.16903 1.00000
  Y1 Y 0.33277 0.33277 0.72216 1.00000
  Y2 Y 0.66723 0.66723 0.27784 1.00000
  Y3 Y 0.66584 0.66584 0.94538 1.00000
  Y4 Y 0.33416 0.33416 0.05462 1.00000
  Y5 Y 0.00000 0.00000 0.50000 1.00000
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