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Nd(Dy4Mg)2

Alexandria ALEX

Alex-ID: agm003519952 · 空间群: C2/m (#12)

基础信息

化学式
Nd(Dy4Mg)2
Alex-ID
agm003519952
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
345.62
ų
晶胞参数 a
5.6783
Å
晶胞参数 b
8.7320
Å
晶胞参数 c
8.8765
Å
α 角
60.54
°
β 角
77.74
°
γ 角
64.41
°

组成

元素组成(原子分数)
组成信息
化学式
Nd(Dy4Mg)2
Nd
1.00 · 9.1%
Dy
8.00 · 72.7%
Mg
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1827
eV/atom
形成能
0.1460
eV/atom
校正后总能量
-43.1854
eV
原始总能量
-43.1854
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
13.4003
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C8_279_spg12

分解产物

Nd2DyMg3 Dy2Mg Dy

计算时间

2022-03-15 19:56:39.164992

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: agm003519952).

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 agm003519952
data_agm003519952
_cell_length_a     5.67831
_cell_length_b     8.73195
_cell_length_c     8.87651
_cell_angle_alpha  60.53725
_cell_angle_beta   77.73527
_cell_angle_gamma  64.41236
_cell_volume       345.62080
_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
  Nd1 Nd 0.50000 0.00000 0.00000 1.00000
  Dy1 Dy 0.86831 0.09690 0.22477 1.00000
  Dy2 Dy 0.86831 0.32166 0.77523 1.00000
  Dy3 Dy 0.29602 0.40885 1.00000 1.00000
  Dy4 Dy 0.50000 0.78534 0.42932 1.00000
  Dy5 Dy 0.50000 0.21466 0.57068 1.00000
  Dy6 Dy 0.70398 0.59115 0.00000 1.00000
  Dy7 Dy 0.13169 0.67834 0.22477 1.00000
  Dy8 Dy 0.13169 0.90310 0.77523 1.00000
  Mg1 Mg 1.00000 0.30715 0.38570 1.00000
  Mg2 Mg 0.00000 0.69285 0.61430 1.00000
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