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SmDyY5Th2

Alexandria ALEX

Alex-ID: agm005176182 · 空间群: I4/mcm (#140)

基础信息

化学式
SmDyY5Th2
Alex-ID
agm005176182
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
599.92
ų
晶胞参数 a
8.7874
Å
晶胞参数 b
8.7874
Å
晶胞参数 c
9.9483
Å
α 角
116.21
°
β 角
116.21
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
SmDyY5Th2
Sm
2.00 · 11.1%
Dy
2.00 · 11.1%
Y
10.00 · 55.6%
Th
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.3374
eV/atom
形成能
0.3268
eV/atom
校正后总能量
-107.0931
eV
原始总能量
-107.0931
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
24.8017
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D5_205_spg140

分解产物

DyYTh2 Sm2DyY6 SmY2 Y2Th

计算时间

2023-01-19 17:35:08.621332

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: agm005176182).

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 agm005176182
data_agm005176182
_cell_length_a     8.78735
_cell_length_b     8.78735
_cell_length_c     9.94831
_cell_angle_alpha  116.20924
_cell_angle_beta   116.20924
_cell_angle_gamma  90.00000
_cell_volume       599.91658
_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 0.25000 0.75000 0.50000 1.00000
  Sm2 Sm 0.75000 0.25000 0.50000 1.00000
  Dy1 Dy 0.25000 0.25000 0.50000 1.00000
  Dy2 Dy 0.75000 0.75000 0.50000 1.00000
  Y1 Y 0.93032 0.43032 0.27807 1.00000
  Y2 Y 0.65225 0.15225 0.72193 1.00000
  Y3 Y 0.06968 0.56968 0.72193 1.00000
  Y4 Y 0.15225 0.06968 0.72193 1.00000
  Y5 Y 0.56968 0.65225 0.72193 1.00000
  Y6 Y 0.84775 0.93032 0.27807 1.00000
  Y7 Y 0.43032 0.34775 0.27807 1.00000
  Y8 Y 0.34775 0.84775 0.27807 1.00000
  Y9 Y 0.50000 0.50000 0.00000 1.00000
  Y10 Y 0.00000 0.00000 0.00000 1.00000
  Th1 Th 0.11889 0.38111 0.00000 1.00000
  Th2 Th 0.61889 0.11889 0.00000 1.00000
  Th3 Th 0.38111 0.88111 1.00000 1.00000
  Th4 Th 0.88111 0.61889 0.00000 1.00000
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