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Sm3Y8Sc3

Alexandria ALEX

Alex-ID: agm005689710 · 空间群: Immm (#71)

基础信息

化学式
Sm3Y8Sc3
Alex-ID
agm005689710
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
450.15
ų
晶胞参数 a
5.4268
Å
晶胞参数 b
10.2453
Å
晶胞参数 c
10.2453
Å
α 角
55.93
°
β 角
74.64
°
γ 角
74.64
°

组成

元素组成(原子分数)
组成信息
化学式
Sm3Y8Sc3
Sm
3.00 · 21.4%
Y
8.00 · 57.1%
Sc
3.00 · 21.4%

能量与稳定性

凸包上方能量
0.4037
eV/atom
形成能
0.3984
eV/atom
校正后总能量
-79.2917
eV
原始总能量
-79.2917
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0007
eV
费米能级态密度
19.0614
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_60_spg71

分解产物

Sm2Y7 SmY2 Sc

计算时间

2023-06-29 11:18:54.417326

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: agm005689710).

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 agm005689710
data_agm005689710
_cell_length_a     5.42679
_cell_length_b     10.24526
_cell_length_c     10.24525
_cell_angle_alpha  55.93187
_cell_angle_beta   74.64230
_cell_angle_gamma  74.64229
_cell_volume       450.14777
_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 0.50000 0.00000 0.00000 1.00000
  Sm2 Sm 0.00000 0.74179 0.25821 1.00000
  Sm3 Sm 1.00000 0.25821 0.74179 1.00000
  Y1 Y 0.62370 0.11457 0.63803 1.00000
  Y2 Y 0.37630 0.88543 0.36197 1.00000
  Y3 Y 0.62370 0.63803 0.11457 1.00000
  Y4 Y 0.37630 0.36197 0.88543 1.00000
  Y5 Y 0.79968 0.85597 0.54468 1.00000
  Y6 Y 0.20032 0.14403 0.45532 1.00000
  Y7 Y 0.79968 0.54468 0.85597 1.00000
  Y8 Y 0.20032 0.45532 0.14403 1.00000
  Sc1 Sc 0.50000 0.50000 0.50000 1.00000
  Sc2 Sc 0.83055 0.16945 0.16945 1.00000
  Sc3 Sc 0.16945 0.83055 0.83055 1.00000
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