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Tb13Sm5

Alexandria ALEX

Alex-ID: agm062353045 · 空间群: C2/m (#12)

基础信息

化学式
Tb13Sm5
Alex-ID
agm062353045
元素数
2
位点数
18
空间群
C2/m (#12)
晶系
monoclinic
体积
582.23
ų
晶胞参数 a
6.2137
Å
晶胞参数 b
6.2137
Å
晶胞参数 c
17.5313
Å
α 角
86.62
°
β 角
93.38
°
γ 角
60.02
°

组成

元素组成(原子分数)
组成信息
化学式
Tb13Sm5
Tb
13.00 · 72.2%
Sm
5.00 · 27.8%

能量与稳定性

凸包上方能量
0.0089
eV/atom
形成能
0.0058
eV/atom
校正后总能量
-83.7333
eV
原始总能量
-83.7333
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
19.8519
总磁矩
0.0000
μB

其他信息

原型 ID

A5B13_10_spg65

分解产物

Tb5Sm Tb2Sm

计算时间

2025-02-03 05:29:55

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: agm062353045).

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 agm062353045
data_agm062353045
_cell_length_a     6.21370
_cell_length_b     6.21370
_cell_length_c     17.53127
_cell_angle_alpha  86.62406
_cell_angle_beta   93.37594
_cell_angle_gamma  60.01924
_cell_volume       582.23381
_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 0.77741 0.22259 0.33286 1.00000
  Tb2 Tb 0.22259 0.77741 0.66714 1.00000
  Tb3 Tb 0.61060 0.38940 0.83205 1.00000
  Tb4 Tb 0.38940 0.61060 0.16795 1.00000
  Tb5 Tb 0.94353 0.72338 0.83206 1.00000
  Tb6 Tb 0.72338 0.94353 0.16794 1.00000
  Tb7 Tb 0.27662 0.05647 0.83206 1.00000
  Tb8 Tb 0.05647 0.27662 0.16794 1.00000
  Tb9 Tb 0.88906 0.44445 0.66717 1.00000
  Tb10 Tb 0.55555 0.11094 0.66717 1.00000
  Tb11 Tb 0.44445 0.88906 0.33283 1.00000
  Tb12 Tb 0.11094 0.55555 0.33283 1.00000
  Tb13 Tb 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.50000 0.50000 1.00000
  Sm2 Sm 0.83333 0.83333 0.50000 1.00000
  Sm3 Sm 0.16667 0.16667 0.50000 1.00000
  Sm4 Sm 0.33336 0.33336 0.00000 1.00000
  Sm5 Sm 0.66664 0.66664 0.00000 1.00000
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