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Sm3Dy3In2

Alexandria ALEX

Alex-ID: agm009397248 · 空间群: Immm (#71)

基础信息

化学式
Sm3Dy3In2
Alex-ID
agm009397248
元素数
3
位点数
8
空间群
Immm (#71)
晶系
orthorhombic
体积
242.14
ų
晶胞参数 a
9.9996
Å
晶胞参数 b
9.9996
Å
晶胞参数 c
9.9996
Å
α 角
150.44
°
β 角
150.53
°
γ 角
42.23
°

组成

元素组成(原子分数)
组成信息
化学式
Sm3Dy3In2
Sm
3.00 · 37.5%
Dy
3.00 · 37.5%
In
2.00 · 25.0%

能量与稳定性

凸包上方能量
0.0490
eV/atom
形成能
-0.2132
eV/atom
校正后总能量
-35.2267
eV
原始总能量
-35.2267
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0165
eV
费米能级态密度
9.1541
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_1478_spg71

分解产物

Dy2In SmDy5 Sm5DyIn2

计算时间

2024-03-06 06:42:53.119724

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: agm009397248).

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 agm009397248
data_agm009397248
_cell_length_a     9.99960
_cell_length_b     9.99960
_cell_length_c     9.99960
_cell_angle_alpha  150.43782
_cell_angle_beta   150.52621
_cell_angle_gamma  42.23436
_cell_volume       242.13512
_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 0.86512 0.86512 0.00000 1.00000
  Sm2 Sm 0.00000 0.50000 0.50000 1.00000
  Sm3 Sm 0.13488 0.13488 0.00000 1.00000
  Dy1 Dy 0.36176 0.36176 0.00000 1.00000
  Dy2 Dy 0.63824 0.63824 0.00000 1.00000
  Dy3 Dy 0.50000 0.00000 0.50000 1.00000
  In1 In 0.24988 0.74988 0.50000 1.00000
  In2 In 0.75012 0.25012 0.50000 1.00000
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