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Sm2Y3Sc

Alexandria ALEX

Alex-ID: agm003407751 · 空间群: C2/m (#12)

基础信息

化学式
Sm2Y3Sc
Alex-ID
agm003407751
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
383.15
ų
晶胞参数 a
3.4609
Å
晶胞参数 b
8.9703
Å
晶胞参数 c
12.9141
Å
α 角
78.16
°
β 角
82.30
°
γ 角
78.88
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2Y3Sc
Sm
4.00 · 33.3%
Y
6.00 · 50.0%
Sc
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1523
eV/atom
形成能
0.1471
eV/atom
校正后总能量
-68.5707
eV
原始总能量
-68.5707
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0107
eV
费米能级态密度
20.9239
总磁矩
-0.0017
μB

其他信息

原型 ID

AB2C3_1038_spg12

分解产物

Sm2Y SmY2 Sc

计算时间

2022-02-14 12:02:18.302806

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: agm003407751).

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 agm003407751
data_agm003407751
_cell_length_a     3.46086
_cell_length_b     8.97027
_cell_length_c     12.91414
_cell_angle_alpha  78.15824
_cell_angle_beta   82.29950
_cell_angle_gamma  78.87752
_cell_volume       383.14998
_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 0.82015 0.48199 0.87771 1.00000
  Sm2 Sm 0.17985 0.51801 0.12229 1.00000
  Sm3 Sm 0.65417 0.16193 0.52974 1.00000
  Sm4 Sm 0.34583 0.83807 0.47026 1.00000
  Y1 Y 0.03605 0.14459 0.78331 1.00000
  Y2 Y 0.96395 0.85541 0.21669 1.00000
  Y3 Y 0.59928 0.82828 0.97315 1.00000
  Y4 Y 0.40072 0.17172 0.02685 1.00000
  Y5 Y 0.73997 0.81382 0.70624 1.00000
  Y6 Y 0.26003 0.18618 0.29376 1.00000
  Sc1 Sc 0.43663 0.48580 0.64093 1.00000
  Sc2 Sc 0.56337 0.51420 0.35907 1.00000
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