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Tb5(SmDy)2

Alexandria ALEX

Alex-ID: agm009286232 · 空间群: C2/m (#12)

基础信息

化学式
Tb5(SmDy)2
Alex-ID
agm009286232
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
289.41
ų
晶胞参数 a
6.1837
Å
晶胞参数 b
6.1837
Å
晶胞参数 c
10.7097
Å
α 角
73.23
°
β 角
73.23
°
γ 角
48.15
°

组成

元素组成(原子分数)
组成信息
化学式
Tb5(SmDy)2
Tb
5.00 · 55.6%
Sm
2.00 · 22.2%
Dy
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0327
eV/atom
形成能
0.0173
eV/atom
校正后总能量
-41.6603
eV
原始总能量
-41.6603
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
10.4788
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1034_spg1

分解产物

Tb5Sm Tb(SmDy3)2 Tb2Sm

计算时间

2024-05-05 15:21:14.024746

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: agm009286232).

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 agm009286232
data_agm009286232
_cell_length_a     6.18373
_cell_length_b     6.18373
_cell_length_c     10.70968
_cell_angle_alpha  73.23439
_cell_angle_beta   73.23439
_cell_angle_gamma  48.14725
_cell_volume       289.41325
_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 0.33246 0.33246 0.38977 1.00000
  Tb2 Tb 0.66754 0.66754 0.61023 1.00000
  Tb3 Tb 0.66696 0.66696 0.94444 1.00000
  Tb4 Tb 0.33304 0.33304 0.05556 1.00000
  Tb5 Tb 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.00045 0.00045 0.83231 1.00000
  Sm2 Sm 0.99955 0.99955 0.16769 1.00000
  Dy1 Dy 0.33357 0.33357 0.72159 1.00000
  Dy2 Dy 0.66643 0.66643 0.27841 1.00000
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