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Dy16Zn3InNi4

Alexandria ALEX

Alex-ID: agm020840367 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式
Dy16Zn3InNi4
Alex-ID
agm020840367
元素数
4
位点数
24
空间群
R3m (#160)
晶系
trigonal
体积
596.29
ų
晶胞参数 a
9.4444
Å
晶胞参数 b
9.4444
Å
晶胞参数 c
9.4444
Å
α 角
60.05
°
β 角
60.05
°
γ 角
60.05
°

组成

元素组成（原子分数）
组成信息
化学式
Dy16Zn3InNi4
Dy
16.00 · 66.7%
Zn
3.00 · 12.5%
In
1.00 · 4.2%
Ni
4.00 · 16.7%

能量与稳定性

凸包上方能量
0.0022
eV/atom
形成能
-0.2962
eV/atom
校正后总能量
-110.5076
eV
原始总能量
-110.5076
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
23.5645
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C4D16_19_spg160

分解产物

Dy12InNi5 Dy2Zn Dy4InNi

计算时间

2024-09-30 15:41:18.843638

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: agm020840367).

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 agm020840367
data_agm020840367
_cell_length_a     9.44437
_cell_length_b     9.44437
_cell_length_c     9.44437
_cell_angle_alpha  60.04574
_cell_angle_beta   60.04574
_cell_angle_gamma  60.04574
_cell_volume       596.28574
_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 0.56472 0.94105 0.56472 1.00000
  Dy2 Dy 0.94105 0.56472 0.56472 1.00000
  Dy3 Dy 0.56472 0.56472 0.94105 1.00000
  Dy4 Dy 0.93623 0.56470 0.93623 1.00000
  Dy5 Dy 0.56470 0.93623 0.93623 1.00000
  Dy6 Dy 0.93623 0.93623 0.56470 1.00000
  Dy7 Dy 0.19071 0.80924 0.19071 1.00000
  Dy8 Dy 0.80924 0.19071 0.19071 1.00000
  Dy9 Dy 0.19071 0.19071 0.80924 1.00000
  Dy10 Dy 0.80914 0.19102 0.80914 1.00000
  Dy11 Dy 0.19102 0.80914 0.80914 1.00000
  Dy12 Dy 0.80914 0.80914 0.19102 1.00000
  Dy13 Dy 0.35173 0.35173 0.35173 1.00000
  Dy14 Dy 0.35036 0.35036 0.94761 1.00000
  Dy15 Dy 0.94761 0.35036 0.35036 1.00000
  Dy16 Dy 0.35036 0.94761 0.35036 1.00000
  Zn1 Zn 0.57845 0.57845 0.25861 1.00000
  Zn2 Zn 0.25861 0.57845 0.57845 1.00000
  Zn3 Zn 0.57845 0.25861 0.57845 1.00000
  In1 In 0.57733 0.57733 0.57733 1.00000
  Ni1 Ni 0.14278 0.14278 0.14278 1.00000
  Ni2 Ni 0.14304 0.14304 0.57065 1.00000
  Ni3 Ni 0.57065 0.14304 0.14304 1.00000
  Ni4 Ni 0.14304 0.57065 0.14304 1.00000
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