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Y10ErSc2

Alexandria ALEX

Alex-ID: agm003385926 · 空间群: Fmmm (#69)

基础信息

化学式
Y10ErSc2
Alex-ID
agm003385926
元素数
3
位点数
13
空间群
Fmmm (#69)
晶系
orthorhombic
体积
425.53
ų
晶胞参数 a
6.4952
Å
晶胞参数 b
8.2978
Å
晶胞参数 c
9.1740
Å
α 角
82.04
°
β 角
69.27
°
γ 角
66.96
°

组成

元素组成(原子分数)
组成信息
化学式
Y10ErSc2
Y
10.00 · 76.9%
Er
1.00 · 7.7%
Sc
2.00 · 15.4%

能量与稳定性

凸包上方能量
0.2678
eV/atom
形成能
0.2640
eV/atom
校正后总能量
-78.4245
eV
原始总能量
-78.4245
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
28.8930
总磁矩
0.0002
μB

其他信息

原型 ID

AB2C10_0_spg69

分解产物

Y15Er Y5Er Sc

计算时间

2022-02-12 12:24:16.821468

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: agm003385926).

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 agm003385926
data_agm003385926
_cell_length_a     6.49517
_cell_length_b     8.29777
_cell_length_c     9.17399
_cell_angle_alpha  82.03613
_cell_angle_beta   69.26785
_cell_angle_gamma  66.95957
_cell_volume       425.53177
_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
  Y1 Y 0.34096 0.63953 0.67855 1.00000
  Y2 Y 0.65904 0.36047 0.32145 1.00000
  Y3 Y 0.98049 0.36047 0.67855 1.00000
  Y4 Y 0.01951 0.63953 0.32145 1.00000
  Y5 Y 0.00000 0.00000 0.50000 1.00000
  Y6 Y 0.50000 0.00000 0.50000 1.00000
  Y7 Y 0.29689 0.21025 0.19597 1.00000
  Y8 Y 0.70311 0.78975 0.80403 1.00000
  Y9 Y 0.50714 0.78975 0.19597 1.00000
  Y10 Y 0.49286 0.21025 0.80403 1.00000
  Er1 Er 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.00000 0.50000 0.00000 1.00000
  Sc2 Sc 0.50000 0.50000 0.00000 1.00000
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