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NdDyY5Sc2

Alexandria ALEX

Alex-ID: agm005152607 · 空间群: Cmc2_1 (#36)

基础信息

化学式
NdDyY5Sc2
Alex-ID
agm005152607
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
568.90
ų
晶胞参数 a
5.6348
Å
晶胞参数 b
11.1192
Å
晶胞参数 c
9.3863
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.68
°

组成

元素组成(原子分数)
组成信息
化学式
NdDyY5Sc2
Nd
2.00 · 11.1%
Dy
2.00 · 11.1%
Y
10.00 · 55.6%
Sc
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1781
eV/atom
形成能
0.1676
eV/atom
校正后总能量
-105.6925
eV
原始总能量
-105.6925
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0171
eV
费米能级态密度
28.6051
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_252_spg36

分解产物

Nd2DyY6 Dy5Y DyY5 NdYSc6

计算时间

2023-01-19 13:53:57.006498

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: agm005152607).

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 agm005152607
data_agm005152607
_cell_length_a     5.63477
_cell_length_b     11.11917
_cell_length_c     9.38628
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.67766
_cell_volume       568.89650
_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 0.81599 0.63199 0.51890 1.00000
  Nd2 Nd 0.18401 0.36801 0.01890 1.00000
  Dy1 Dy 0.59734 0.19468 0.91837 1.00000
  Dy2 Dy 0.40266 0.80532 0.41837 1.00000
  Y1 Y 0.38926 0.77853 0.04575 1.00000
  Y2 Y 0.73530 0.47060 0.83589 1.00000
  Y3 Y 0.46901 0.93802 0.74812 1.00000
  Y4 Y 0.30708 0.61416 0.71603 1.00000
  Y5 Y 0.99092 0.98183 0.51547 1.00000
  Y6 Y 0.61074 0.22147 0.54575 1.00000
  Y7 Y 0.26470 0.52940 0.33589 1.00000
  Y8 Y 0.53099 0.06198 0.24812 1.00000
  Y9 Y 0.69292 0.38584 0.21603 1.00000
  Y10 Y 0.00908 0.01817 0.01547 1.00000
  Sc1 Sc 0.88692 0.77385 0.82452 1.00000
  Sc2 Sc 0.13635 0.27269 0.70092 1.00000
  Sc3 Sc 0.11308 0.22615 0.32452 1.00000
  Sc4 Sc 0.86365 0.72731 0.20092 1.00000
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