导航

HEAS Data Platform · 材料科学计算数据库

NdDyY5Er2

Alexandria ALEX

Alex-ID: agm005146450 · 空间群: Cmc2_1 (#36)

基础信息

化学式
NdDyY5Er2
Alex-ID
agm005146450
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
591.58
ų
晶胞参数 a
5.6226
Å
晶胞参数 b
10.3743
Å
晶胞参数 c
10.5362
Å
α 角
90.00
°
β 角
90.00
°
γ 角
105.72
°

组成

元素组成(原子分数)
组成信息
化学式
NdDyY5Er2
Nd
2.00 · 11.1%
Dy
2.00 · 11.1%
Y
10.00 · 55.6%
Er
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1672
eV/atom
形成能
0.1604
eV/atom
校正后总能量
-98.7464
eV
原始总能量
-98.7464
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0252
eV
费米能级态密度
31.6186
总磁矩
0.0004
μB

其他信息

原型 ID

ABC2D5_204_spg36

分解产物

Dy5Er4 Y5Er NdY2 YEr5

计算时间

2023-01-26 02:18:44.337085

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: agm005146450).

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 agm005146450
data_agm005146450
_cell_length_a     5.62256
_cell_length_b     10.37429
_cell_length_c     10.53619
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.72290
_cell_volume       591.58153
_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 0.58472 0.16943 0.94855 1.00000
  Nd2 Nd 0.41528 0.83057 0.44855 1.00000
  Dy1 Dy 0.80296 0.60592 0.51371 1.00000
  Dy2 Dy 0.19704 0.39408 0.01371 1.00000
  Y1 Y 0.38438 0.76876 0.02329 1.00000
  Y2 Y 0.72097 0.44193 0.81834 1.00000
  Y3 Y 0.47836 0.95672 0.73633 1.00000
  Y4 Y 0.29842 0.59684 0.70768 1.00000
  Y5 Y 0.98290 0.96581 0.52252 1.00000
  Y6 Y 0.61562 0.23124 0.52329 1.00000
  Y7 Y 0.27903 0.55807 0.31834 1.00000
  Y8 Y 0.52164 0.04328 0.23633 1.00000
  Y9 Y 0.70158 0.40316 0.20768 1.00000
  Y10 Y 0.01710 0.03419 0.02252 1.00000
  Er1 Er 0.88725 0.77450 0.81808 1.00000
  Er2 Er 0.11145 0.22289 0.73549 1.00000
  Er3 Er 0.11275 0.22550 0.31808 1.00000
  Er4 Er 0.88855 0.77711 0.23549 1.00000
获取直接链接