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AcSmY5Er2

Alexandria ALEX

Alex-ID: agm005153759 · 空间群: Cmc2_1 (#36)

基础信息

化学式
AcSmY5Er2
Alex-ID
agm005153759
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
622.62
ų
晶胞参数 a
5.5712
Å
晶胞参数 b
12.2187
Å
晶胞参数 c
9.3938
Å
α 角
90.00
°
β 角
90.00
°
γ 角
103.18
°

组成

元素组成(原子分数)
组成信息
化学式
AcSmY5Er2
Ac
2.00 · 11.1%
Sm
2.00 · 11.1%
Y
10.00 · 55.6%
Er
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1668
eV/atom
形成能
0.1610
eV/atom
校正后总能量
-97.6473
eV
原始总能量
-97.6473
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0039
eV
费米能级态密度
25.2293
总磁矩
-0.0002
μB

其他信息

原型 ID

ABC2D5_269_spg36

分解产物

Y5Er SmY2 Ac YEr5

计算时间

2023-01-19 20:46:41.856870

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: agm005153759).

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 agm005153759
data_agm005153759
_cell_length_a     5.57116
_cell_length_b     12.21872
_cell_length_c     9.39380
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.17797
_cell_volume       622.61979
_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
  Ac1 Ac 0.60231 0.20462 0.92824 1.00000
  Ac2 Ac 0.39769 0.79538 0.42824 1.00000
  Sm1 Sm 0.76221 0.52442 0.53536 1.00000
  Sm2 Sm 0.23779 0.47558 0.03536 1.00000
  Y1 Y 0.39627 0.79254 0.03249 1.00000
  Y2 Y 0.74201 0.48403 0.86209 1.00000
  Y3 Y 0.47485 0.94970 0.74991 1.00000
  Y4 Y 0.31026 0.62051 0.72810 1.00000
  Y5 Y 0.00771 0.01542 0.52581 1.00000
  Y6 Y 0.60373 0.20746 0.53249 1.00000
  Y7 Y 0.25799 0.51597 0.36209 1.00000
  Y8 Y 0.52515 0.05030 0.24991 1.00000
  Y9 Y 0.68974 0.37949 0.22810 1.00000
  Y10 Y 0.99229 0.98458 0.02581 1.00000
  Er1 Er 0.88678 0.77356 0.78889 1.00000
  Er2 Er 0.16993 0.33986 0.67307 1.00000
  Er3 Er 0.11322 0.22644 0.28889 1.00000
  Er4 Er 0.83007 0.66014 0.17307 1.00000
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