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Dy6Er8B

Alexandria ALEX

Alex-ID: agm072998441 · 空间群: R-3 (#148)

基础信息

化学式
Dy6Er8B
Alex-ID
agm072998441
元素数
3
位点数
15
空间群
R-3 (#148)
晶系
trigonal
体积
447.85
ų
晶胞参数 a
7.9722
Å
晶胞参数 b
7.9722
Å
晶胞参数 c
7.9722
Å
α 角
72.41
°
β 角
72.41
°
γ 角
72.41
°

组成

元素组成(原子分数)
组成信息
化学式
Dy6Er8B
Dy
6.00 · 40.0%
Er
8.00 · 53.3%
B
1.00 · 6.7%

能量与稳定性

凸包上方能量
0.0990
eV/atom
形成能
0.0327
eV/atom
校正后总能量
-70.3125
eV
原始总能量
-70.3125
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
22.1118
总磁矩
-0.0009
μB

其他信息

原型 ID

AB6C8_38_spg148

分解产物

Dy5Er4 DyEr5 ErB2

计算时间

2024-10-05 10:48:59.999686

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: agm072998441).

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 agm072998441
data_agm072998441
_cell_length_a     7.97218
_cell_length_b     7.97218
_cell_length_c     7.97218
_cell_angle_alpha  72.41350
_cell_angle_beta   72.41350
_cell_angle_gamma  72.41350
_cell_volume       447.85477
_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
  Dy1 Dy 0.82036 0.52840 0.39889 1.00000
  Dy2 Dy 0.52840 0.39889 0.82036 1.00000
  Dy3 Dy 0.39889 0.82036 0.52840 1.00000
  Dy4 Dy 0.17964 0.47160 0.60111 1.00000
  Dy5 Dy 0.47160 0.60111 0.17964 1.00000
  Dy6 Dy 0.60111 0.17964 0.47160 1.00000
  Er1 Er 0.74502 0.74502 0.74502 1.00000
  Er2 Er 0.25498 0.25498 0.25498 1.00000
  Er3 Er 0.10602 0.68040 0.96284 1.00000
  Er4 Er 0.68040 0.96284 0.10602 1.00000
  Er5 Er 0.96284 0.10602 0.68040 1.00000
  Er6 Er 0.89398 0.31960 0.03716 1.00000
  Er7 Er 0.31960 0.03716 0.89398 1.00000
  Er8 Er 0.03716 0.89398 0.31960 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
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