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Dy7ZnI12

Alexandria ALEX

Alex-ID: agm005807380 · 空间群: R-3 (#148)

基础信息

化学式
Dy7ZnI12
Alex-ID
agm005807380
元素数
3
位点数
20
空间群
R-3 (#148)
晶系
trigonal
体积
742.73
ų
晶胞参数 a
9.7006
Å
晶胞参数 b
9.7006
Å
晶胞参数 c
9.7006
Å
α 角
107.81
°
β 角
107.81
°
γ 角
107.81
°

组成

元素组成(原子分数)
组成信息
化学式
Dy7ZnI12
Dy
7.00 · 35.0%
Zn
1.00 · 5.0%
I
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0169
eV/atom
形成能
-1.1425
eV/atom
校正后总能量
-74.9549
eV
原始总能量
-74.9549
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
11.5302
总磁矩
0.0003
μB

其他信息

原型 ID

AB7C12_6_spg148

分解产物

Dy2Zn Dy DyI3

计算时间

2023-07-16 14:23:20.906988

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: agm005807380).

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 agm005807380
data_agm005807380
_cell_length_a     9.70058
_cell_length_b     9.70058
_cell_length_c     9.70058
_cell_angle_alpha  107.81222
_cell_angle_beta   107.81222
_cell_angle_gamma  107.81221
_cell_volume       742.73205
_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 0.96445 0.68674 0.89396 1.00000
  Dy2 Dy 0.31326 0.10604 0.03555 1.00000
  Dy3 Dy 0.10604 0.03555 0.31326 1.00000
  Dy4 Dy 0.50000 0.50000 0.50000 1.00000
  Dy5 Dy 0.89396 0.96445 0.68674 1.00000
  Dy6 Dy 0.68674 0.89396 0.96445 1.00000
  Dy7 Dy 0.03555 0.31326 0.10604 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92298 0.31596 0.77240 1.00000
  I2 I 0.68404 0.22760 0.07702 1.00000
  I3 I 0.47178 0.15564 0.39151 1.00000
  I4 I 0.84436 0.60849 0.52822 1.00000
  I5 I 0.22760 0.07702 0.68404 1.00000
  I6 I 0.60849 0.52822 0.84436 1.00000
  I7 I 0.39151 0.47178 0.15564 1.00000
  I8 I 0.77240 0.92298 0.31596 1.00000
  I9 I 0.15564 0.39151 0.47178 1.00000
  I10 I 0.52822 0.84436 0.60849 1.00000
  I11 I 0.31596 0.77240 0.92298 1.00000
  I12 I 0.07702 0.68404 0.22760 1.00000
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