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CeNd6Dy2Y

Alexandria ALEX

Alex-ID: agm004987487 · 空间群: C2/m (#12)

基础信息

化学式
CeNd6Dy2Y
Alex-ID
agm004987487
元素数
4
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
346.26
ų
晶胞参数 a
8.8937
Å
晶胞参数 b
7.0876
Å
晶胞参数 c
6.6639
Å
α 角
122.13
°
β 角
101.20
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
CeNd6Dy2Y
Ce
1.00 · 10.0%
Nd
6.00 · 60.0%
Dy
2.00 · 20.0%
Y
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2433
eV/atom
形成能
0.2407
eV/atom
校正后总能量
-47.8314
eV
原始总能量
-47.8314
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0028
eV
费米能级态密度
22.0050
总磁矩
1.1909
μB

其他信息

原型 ID

ABC2D6_717_spg12

分解产物

Nd3(DyY2)2 Nd3Dy5 Ce Nd

计算时间

2022-08-06 01:51:25.209049

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: agm004987487).

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 agm004987487
data_agm004987487
_cell_length_a     8.89368
_cell_length_b     7.08763
_cell_length_c     6.66393
_cell_angle_alpha  122.12651
_cell_angle_beta   101.20119
_cell_angle_gamma  90.00000
_cell_volume       346.25534
_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
  Ce1 Ce 0.00000 0.50000 0.00000 1.00000
  Nd1 Nd 0.41695 0.62521 0.25042 1.00000
  Nd2 Nd 0.20245 0.05993 0.65327 1.00000
  Nd3 Nd 0.79755 0.40665 0.34673 1.00000
  Nd4 Nd 0.20245 0.59335 0.65327 1.00000
  Nd5 Nd 0.79755 0.94007 0.34673 1.00000
  Nd6 Nd 0.58305 0.37479 0.74958 1.00000
  Dy1 Dy 0.16243 0.09076 0.18151 1.00000
  Dy2 Dy 0.83757 0.90924 0.81849 1.00000
  Y1 Y 0.50000 0.00000 0.00000 1.00000
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