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Sm5Y5Th2

Alexandria ALEX

Alex-ID: agm005644484 · 空间群: C2/m (#12)

基础信息

化学式
Sm5Y5Th2
Alex-ID
agm005644484
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
395.62
ų
晶胞参数 a
5.0882
Å
晶胞参数 b
10.7991
Å
晶胞参数 c
8.0425
Å
α 角
98.38
°
β 角
71.56
°
γ 角
76.37
°

组成

元素组成(原子分数)
组成信息
化学式
Sm5Y5Th2
Sm
5.00 · 41.7%
Y
5.00 · 41.7%
Th
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0403
eV/atom
形成能
0.0325
eV/atom
校正后总能量
-70.3873
eV
原始总能量
-70.3873
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0080
eV
费米能级态密度
16.8420
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C5_18_spg12

分解产物

Sm2Y Y2Th Y2Th3

计算时间

2023-06-19 14:13:47.279972

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: agm005644484).

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 agm005644484
data_agm005644484
_cell_length_a     5.08822
_cell_length_b     10.79906
_cell_length_c     8.04250
_cell_angle_alpha  98.38358
_cell_angle_beta   71.55867
_cell_angle_gamma  76.37381
_cell_volume       395.62071
_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 0.66557 0.25243 0.41643 1.00000
  Sm2 Sm 0.99526 0.25544 0.75404 1.00000
  Sm3 Sm 0.00474 0.74456 0.24596 1.00000
  Sm4 Sm 0.33443 0.74757 0.58357 1.00000
  Sm5 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.00000 0.50000 0.50000 1.00000
  Y2 Y 0.66962 0.74492 0.91585 1.00000
  Y3 Y 0.33460 0.99813 0.33267 1.00000
  Y4 Y 0.66540 0.00187 0.66733 1.00000
  Y5 Y 0.33038 0.25508 0.08415 1.00000
  Th1 Th 0.33023 0.50055 0.83898 1.00000
  Th2 Th 0.66977 0.49945 0.16102 1.00000
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