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Nd3Dy3Y8

Alexandria ALEX

Alex-ID: agm005690151 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
Nd3Dy3Y8
Alex-ID
agm005690151
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
467.18
ų
晶胞参数 a
5.6982
Å
晶胞参数 b
9.7328
Å
晶胞参数 c
9.7326
Å
α 角
102.06
°
β 角
72.98
°
γ 角
72.98
°

组成

元素组成（原子分数）
组成信息
化学式
Nd3Dy3Y8
Nd
3.00 · 21.4%
Dy
3.00 · 21.4%
Y
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1200
eV/atom
形成能
0.1130
eV/atom
校正后总能量
-78.2509
eV
原始总能量
-78.2509
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0016
eV
费米能级态密度
23.7540
总磁矩
0.0000
μB

其他信息

原型 ID

A3B3C8_31_spg71

分解产物

Nd2DyY6 Dy5Y NdY2

计算时间

2023-06-30 23:56:22.795043

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: agm005690151).

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 agm005690151
data_agm005690151
_cell_length_a     5.69816
_cell_length_b     9.73276
_cell_length_c     9.73265
_cell_angle_alpha  102.05780
_cell_angle_beta   72.97731
_cell_angle_gamma  72.97760
_cell_volume       467.18288
_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
  Nd2 Nd 0.00000 0.81775 0.18224 1.00000
  Nd3 Nd 1.00000 0.18225 0.81776 1.00000
  Dy1 Dy 0.50000 0.50000 0.50000 1.00000
  Dy2 Dy 0.79762 0.20280 0.20281 1.00000
  Dy3 Dy 0.20238 0.79720 0.79719 1.00000
  Y1 Y 0.65987 0.11967 0.56049 1.00000
  Y2 Y 0.34013 0.88033 0.43951 1.00000
  Y3 Y 0.65987 0.56049 0.11968 1.00000
  Y4 Y 0.34013 0.43951 0.88032 1.00000
  Y5 Y 0.84149 0.76097 0.55603 1.00000
  Y6 Y 0.15851 0.23903 0.44397 1.00000
  Y7 Y 0.84148 0.55604 0.76097 1.00000
  Y8 Y 0.15852 0.44396 0.23903 1.00000
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