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Sm12Y5Th2

Alexandria ALEX

Alex-ID: agm005648076 · 空间群: C2/m (#12)

基础信息

化学式
Sm12Y5Th2
Alex-ID
agm005648076
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
648.16
ų
晶胞参数 a
7.0890
Å
晶胞参数 b
8.7336
Å
晶胞参数 c
11.6762
Å
α 角
108.81
°
β 角
107.67
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sm12Y5Th2
Sm
12.00 · 63.2%
Y
5.00 · 26.3%
Th
2.00 · 10.5%

能量与稳定性

凸包上方能量
0.1613
eV/atom
形成能
0.1563
eV/atom
校正后总能量
-100.8729
eV
原始总能量
-100.8729
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
29.2724
总磁矩
0.0001
μB

其他信息

原型 ID

A2B5C12_201_spg12

分解产物

Sm2Y Y2Th3 Sm

计算时间

2023-06-26 15:37:50.217735

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: agm005648076).

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 agm005648076
data_agm005648076
_cell_length_a     7.08898
_cell_length_b     8.73357
_cell_length_c     11.67620
_cell_angle_alpha  108.80782
_cell_angle_beta   107.67164
_cell_angle_gamma  89.99898
_cell_volume       648.16011
_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 0.85806 0.93634 0.71612 1.00000
  Sm2 Sm 0.45300 0.79355 0.39956 1.00000
  Sm3 Sm 0.94656 0.79355 0.39956 1.00000
  Sm4 Sm 0.36288 0.38723 0.21351 1.00000
  Sm5 Sm 0.85063 0.38722 0.21351 1.00000
  Sm6 Sm 0.54634 0.69852 0.09268 1.00000
  Sm7 Sm 0.45366 0.30148 0.90732 1.00000
  Sm8 Sm 0.63712 0.61277 0.78649 1.00000
  Sm9 Sm 0.14937 0.61278 0.78649 1.00000
  Sm10 Sm 0.54700 0.20645 0.60044 1.00000
  Sm11 Sm 0.05344 0.20645 0.60044 1.00000
  Sm12 Sm 0.14194 0.06366 0.28388 1.00000
  Y1 Y 0.75104 0.50796 0.50208 1.00000
  Y2 Y 0.64965 0.09668 0.29930 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Y4 Y 0.35035 0.90332 0.70070 1.00000
  Y5 Y 0.24896 0.49204 0.49792 1.00000
  Th1 Th 0.75033 1.00000 0.00000 1.00000
  Th2 Th 0.24967 0.00000 1.00000 1.00000
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