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Sm2EuY9

Alexandria ALEX

Alex-ID: agm101800855 · 空间群: P6/mmm (#191)

基础信息

化学式
Sm2EuY9
Alex-ID
agm101800855
元素数
3
位点数
12
空间群
P6/mmm (#191)
晶系
hexagonal
体积
405.41
ų
晶胞参数 a
11.4227
Å
晶胞参数 b
11.4227
Å
晶胞参数 c
3.5874
Å
α 角
90.00
°
β 角
90.00
°
γ 角
119.99
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2EuY9
Sm
2.00 · 16.7%
Eu
1.00 · 8.3%
Y
9.00 · 75.0%

能量与稳定性

凸包上方能量
0.0559
eV/atom
形成能
0.0505
eV/atom
校正后总能量
-77.2826
eV
原始总能量
-77.2826
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
19.1575
总磁矩
8.8638
μB

其他信息

原型 ID

AB2C9_251_spg65

分解产物

Sm2Y7 SmY8 Eu

计算时间

2025-05-21 14:06:35

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: agm101800855).

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 agm101800855
data_agm101800855
_cell_length_a     11.42266
_cell_length_b     11.42266
_cell_length_c     3.58739
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.98896
_cell_volume       405.40758
_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 0.83334 0.16666 0.50000 1.00000
  Sm2 Sm 0.16666 0.83334 0.50000 1.00000
  Eu1 Eu 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.67961 0.32039 0.00000 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.67971 0.85933 0.00000 1.00000
  Y5 Y 0.32039 0.67961 0.00000 1.00000
  Y6 Y 0.85933 0.67971 0.00000 1.00000
  Y7 Y 0.32029 0.14067 0.00000 1.00000
  Y8 Y 0.00000 0.50000 0.50000 1.00000
  Y9 Y 0.14067 0.32029 0.00000 1.00000
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