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SmYTm5

Alexandria ALEX

Alex-ID: agm005756257 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
SmYTm5
Alex-ID
agm005756257
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
439.95
ų
晶胞参数 a
6.6749
Å
晶胞参数 b
6.6749
Å
晶胞参数 c
13.6591
Å
α 角
61.21
°
β 角
61.21
°
γ 角
60.56
°

组成

元素组成（原子分数）
组成信息
化学式
SmYTm5
Sm
2.00 · 14.3%
Y
2.00 · 14.3%
Tm
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.2031
eV/atom
形成能
0.1970
eV/atom
校正后总能量
-64.3296
eV
原始总能量
-64.3296
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0077
eV
费米能级态密度
17.1980
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_370_spg15

分解产物

Sm2Tm7 YTm2 SmTm2

计算时间

2023-07-15 10:18:40.269675

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: agm005756257).

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 agm005756257
data_agm005756257
_cell_length_a     6.67493
_cell_length_b     6.67493
_cell_length_c     13.65910
_cell_angle_alpha  61.21449
_cell_angle_beta   61.21449
_cell_angle_gamma  60.56017
_cell_volume       439.95070
_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
  Sm1 Sm 0.72576 0.27424 0.75000 1.00000
  Sm2 Sm 0.27424 0.72576 0.25000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Tm1 Tm 0.17260 0.38867 0.74846 1.00000
  Tm2 Tm 0.64626 0.69566 0.50128 1.00000
  Tm3 Tm 0.38867 0.17260 0.24846 1.00000
  Tm4 Tm 0.16342 0.83658 0.75000 1.00000
  Tm5 Tm 0.30434 0.35374 0.99872 1.00000
  Tm6 Tm 0.69566 0.64626 0.00128 1.00000
  Tm7 Tm 0.83658 0.16342 0.25000 1.00000
  Tm8 Tm 0.61133 0.82740 0.75154 1.00000
  Tm9 Tm 0.35374 0.30434 0.49872 1.00000
  Tm10 Tm 0.82740 0.61133 0.25154 1.00000
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