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Dy7BI12

Alexandria ALEX

Alex-ID: agm005776812 · 空间群: R-3 (#148)

基础信息

化学式
Dy7BI12
Alex-ID
agm005776812
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
726.46
ų
晶胞参数 a
9.6283
Å
晶胞参数 b
9.6283
Å
晶胞参数 c
9.6283
Å
α 角
107.80
°
β 角
107.80
°
γ 角
107.80
°

组成

元素组成(原子分数)
组成信息
化学式
Dy7BI12
Dy
7.00 · 35.0%
B
1.00 · 5.0%
I
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0019
eV/atom
形成能
-1.1981
eV/atom
校正后总能量
-81.4671
eV
原始总能量
-81.4671
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0193
eV
费米能级态密度
10.5109
总磁矩
1.8209
μB

其他信息

原型 ID

AB7C12_6_spg148

分解产物

Dy10B2I15 Dy DyI3

计算时间

2023-07-15 11:01:28.263667

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: agm005776812).

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 agm005776812
data_agm005776812
_cell_length_a     9.62828
_cell_length_b     9.62828
_cell_length_c     9.62828
_cell_angle_alpha  107.80255
_cell_angle_beta   107.80255
_cell_angle_gamma  107.80255
_cell_volume       726.45992
_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 0.96852 0.70794 0.90133 1.00000
  Dy2 Dy 0.29206 0.09867 0.03148 1.00000
  Dy3 Dy 0.09867 0.03148 0.29206 1.00000
  Dy4 Dy 0.50000 0.50000 0.50000 1.00000
  Dy5 Dy 0.90133 0.96852 0.70794 1.00000
  Dy6 Dy 0.70794 0.90133 0.96852 1.00000
  Dy7 Dy 0.03148 0.29206 0.09867 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92254 0.31322 0.77377 1.00000
  I2 I 0.68678 0.22623 0.07746 1.00000
  I3 I 0.46840 0.15313 0.38834 1.00000
  I4 I 0.84687 0.61166 0.53160 1.00000
  I5 I 0.22623 0.07746 0.68678 1.00000
  I6 I 0.61166 0.53160 0.84687 1.00000
  I7 I 0.38834 0.46840 0.15313 1.00000
  I8 I 0.77377 0.92254 0.31322 1.00000
  I9 I 0.15313 0.38834 0.46840 1.00000
  I10 I 0.53160 0.84687 0.61166 1.00000
  I11 I 0.31322 0.77377 0.92254 1.00000
  I12 I 0.07746 0.68678 0.22623 1.00000
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