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SmDy2ErBi4

Alexandria ALEX

Alex-ID: agm034701034 · 空间群: Imma (#74)

基础信息

化学式
SmDy2ErBi4
Alex-ID
agm034701034
元素数
4
位点数
16
空间群
Imma (#74)
晶系
orthorhombic
体积
512.28
ų
晶胞参数 a
8.9815
Å
晶胞参数 b
8.9815
Å
晶胞参数 c
8.9815
Å
α 角
120.04
°
β 角
119.97
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
SmDy2ErBi4
Sm
2.00 · 12.5%
Dy
4.00 · 25.0%
Er
2.00 · 12.5%
Bi
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0079
eV/atom
形成能
-0.8597
eV/atom
校正后总能量
-81.7900
eV
原始总能量
-81.7900
eV

电子结构

间接带隙
0.0020
eV
直接带隙
0.0054
eV
费米能级态密度
3.0297
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D4_74_spg74

分解产物

DyEr3Bi4 Sm3DyBi4 Dy3ErBi4

计算时间

2025-01-25 05:37:38

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: agm034701034).

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 agm034701034
data_agm034701034
_cell_length_a     8.98146
_cell_length_b     8.98146
_cell_length_c     8.98146
_cell_angle_alpha  120.03617
_cell_angle_beta   119.97080
_cell_angle_gamma  89.99397
_cell_volume       512.27506
_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 0.50000 1.00000
  Sm2 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.50000 0.50000 1.00000
  Dy2 Dy 0.50000 0.50000 0.00000 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Dy4 Dy 0.50000 0.50000 0.50000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Bi1 Bi 0.24927 0.25296 0.50369 1.00000
  Bi2 Bi 0.24927 0.74558 0.99631 1.00000
  Bi3 Bi 0.75073 0.25442 0.00369 1.00000
  Bi4 Bi 0.75073 0.74704 0.49631 1.00000
  Bi5 Bi 0.24664 0.74813 0.49851 1.00000
  Bi6 Bi 0.74962 0.74813 0.00149 1.00000
  Bi7 Bi 0.25038 0.25187 0.99851 1.00000
  Bi8 Bi 0.75336 0.25187 0.50149 1.00000
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