导航

HEAS Data Platform · 材料科学计算数据库

Sm3(Y4Er)2

Alexandria ALEX

Alex-ID: agm005603719 · 空间群: Cmmm (#65)

基础信息

化学式
Sm3(Y4Er)2
Alex-ID
agm005603719
元素数
3
位点数
13
空间群
Cmmm (#65)
晶系
orthorhombic
体积
439.27
ų
晶胞参数 a
5.6782
Å
晶胞参数 b
7.7089
Å
晶胞参数 c
10.7502
Å
α 角
111.01
°
β 角
90.04
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sm3(Y4Er)2
Sm
3.00 · 23.1%
Y
8.00 · 61.5%
Er
2.00 · 15.4%

能量与稳定性

凸包上方能量
0.2516
eV/atom
形成能
0.2450
eV/atom
校正后总能量
-71.8155
eV
原始总能量
-71.8155
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
23.3175
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C8_150_spg65

分解产物

SmY2 YEr5 Y5Er

计算时间

2023-06-16 18:25:14.984772

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: agm005603719).

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 agm005603719
data_agm005603719
_cell_length_a     5.67816
_cell_length_b     7.70893
_cell_length_c     10.75016
_cell_angle_alpha  111.01115
_cell_angle_beta   90.03646
_cell_angle_gamma  90.00000
_cell_volume       439.27418
_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 0.28931 0.00000 1.00000
  Sm3 Sm 1.00000 0.71069 1.00000 1.00000
  Y1 Y 0.99903 0.32725 0.65451 1.00000
  Y2 Y 0.00097 0.67275 0.34549 1.00000
  Y3 Y 0.00029 0.86530 0.73059 1.00000
  Y4 Y 0.99971 0.13470 0.26941 1.00000
  Y5 Y 0.50037 0.81830 0.21722 1.00000
  Y6 Y 0.50037 0.39892 0.21722 1.00000
  Y7 Y 0.49963 0.60108 0.78278 1.00000
  Y8 Y 0.49963 0.18170 0.78278 1.00000
  Er1 Er 0.50105 0.75873 0.51745 1.00000
  Er2 Er 0.49895 0.24127 0.48255 1.00000
获取直接链接