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Tb3SmDy7

Alexandria ALEX

Alex-ID: agm005980098 · 空间群: P2/m (#10)

基础信息

化学式
Tb3SmDy7
Alex-ID
agm005980098
元素数
3
位点数
11
空间群
P2/m (#10)
晶系
monoclinic
体积
358.18
ų
晶胞参数 a
8.8814
Å
晶胞参数 b
9.9066
Å
晶胞参数 c
5.5377
Å
α 角
90.00
°
β 角
128.54
°
γ 角
105.49
°

组成

元素组成(原子分数)
组成信息
化学式
Tb3SmDy7
Tb
3.00 · 27.3%
Sm
1.00 · 9.1%
Dy
7.00 · 63.6%

能量与稳定性

凸包上方能量
0.1650
eV/atom
形成能
0.1457
eV/atom
校正后总能量
-49.2440
eV
原始总能量
-49.2440
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
17.0286
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C7_250_spg10

分解产物

Tb5Dy Tb(SmDy3)2 TbDy5

计算时间

2023-08-12 21:34:35.360021

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: agm005980098).

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 agm005980098
data_agm005980098
_cell_length_a     8.88142
_cell_length_b     9.90660
_cell_length_c     5.53772
_cell_angle_alpha  90.00279
_cell_angle_beta   128.53992
_cell_angle_gamma  105.49407
_cell_volume       358.18107
_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 0.22085 0.00201 0.72120 1.00000
  Tb2 Tb 0.00000 0.50000 0.00000 1.00000
  Tb3 Tb 0.77915 0.99799 0.27880 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.92051 0.83072 0.92052 1.00000
  Dy2 Dy 0.82188 0.64132 0.32188 1.00000
  Dy3 Dy 0.64698 0.28990 0.14688 1.00000
  Dy4 Dy 0.35302 0.71010 0.85312 1.00000
  Dy5 Dy 0.50000 0.00000 0.50000 1.00000
  Dy6 Dy 0.17812 0.35868 0.67812 1.00000
  Dy7 Dy 0.07949 0.16928 0.07948 1.00000
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