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Nd4Dy2In

Alexandria ALEX

Alex-ID: agm005999937 · 空间群: Cc (#9)

基础信息

化学式
Nd4Dy2In
Alex-ID
agm005999937
元素数
3
位点数
14
空间群
Cc (#9)
晶系
monoclinic
体积
447.94
ų
晶胞参数 a
6.7255
Å
晶胞参数 b
6.7278
Å
晶胞参数 c
12.3289
Å
α 角
97.01
°
β 角
96.88
°
γ 角
123.82
°

组成

元素组成(原子分数)
组成信息
化学式
Nd4Dy2In
In
2.00 · 14.3%
Nd
8.00 · 57.1%
Dy
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0671
eV/atom
形成能
-0.0854
eV/atom
校正后总能量
-63.3288
eV
原始总能量
-63.3288
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
15.4514
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_2695_spg43

分解产物

Nd3Dy5 Nd5DyIn2 Nd

计算时间

2023-10-01 16:15:42

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: agm005999937).

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 agm005999937
data_agm005999937
_cell_length_a     6.72552
_cell_length_b     6.72782
_cell_length_c     12.32886
_cell_angle_alpha  97.00612
_cell_angle_beta   96.87745
_cell_angle_gamma  123.81937
_cell_volume       447.93807
_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
  In1 In 0.02125 0.53011 0.50151 1.00000
  In2 In 0.78046 0.77161 0.00181 1.00000
  Nd1 Nd 0.04084 0.70200 0.79210 1.00000
  Nd2 Nd 0.67314 0.18950 0.92359 1.00000
  Nd3 Nd 0.91447 0.25139 0.20847 1.00000
  Nd4 Nd 0.43960 0.42208 0.42347 1.00000
  Nd5 Nd 0.98760 0.02570 0.57554 1.00000
  Nd6 Nd 0.27583 0.73807 0.07563 1.00000
  Nd7 Nd 0.95158 0.79083 0.29192 1.00000
  Nd8 Nd 0.50104 0.66471 0.70806 1.00000
  Dy1 Dy 0.52441 0.93471 0.36723 1.00000
  Dy2 Dy 0.54807 0.15505 0.63189 1.00000
  Dy3 Dy 0.18703 0.27579 0.86708 1.00000
  Dy4 Dy 0.40469 0.29847 0.13168 1.00000
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