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Nd3YCd2

Alexandria ALEX

Alex-ID: agm003422005 · 空间群: Cmmm (#65)

基础信息

化学式
Nd3YCd2
Alex-ID
agm003422005
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
357.07
ų
晶胞参数 a
4.9667
Å
晶胞参数 b
9.6521
Å
晶胞参数 c
9.2163
Å
α 角
121.58
°
β 角
105.63
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Nd3YCd2
Nd
6.00 · 50.0%
Y
2.00 · 16.7%
Cd
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0890
eV/atom
形成能
-0.1322
eV/atom
校正后总能量
-46.8408
eV
原始总能量
-46.8408
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
14.2414
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_856_spg65

分解产物

YCd Nd NdCd

计算时间

2022-02-15 17:58:21.431745

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: agm003422005).

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 agm003422005
data_agm003422005
_cell_length_a     4.96667
_cell_length_b     9.65215
_cell_length_c     9.21635
_cell_angle_alpha  121.57708
_cell_angle_beta   105.63494
_cell_angle_gamma  89.99996
_cell_volume       357.07424
_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 0.25000 1.00000 1.00000
  Nd2 Nd 0.50000 0.75000 0.00000 1.00000
  Nd3 Nd 0.82684 0.07686 0.65372 1.00000
  Nd4 Nd 0.17316 0.42314 0.34628 1.00000
  Nd5 Nd 0.17316 0.92314 0.34628 1.00000
  Nd6 Nd 0.82684 0.57686 0.65372 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.33630 0.33633 0.67267 1.00000
  Cd2 Cd 0.66360 0.16367 0.32733 1.00000
  Cd3 Cd 0.33640 0.83633 0.67267 1.00000
  Cd4 Cd 0.66370 0.66367 0.32733 1.00000
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