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LaNdY5

Alexandria ALEX

Alex-ID: agm005756092 · 空间群: C2/c (#15)

基础信息

化学式
LaNdY5
Alex-ID
agm005756092
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
475.89
ų
晶胞参数 a
6.6225
Å
晶胞参数 b
6.6225
Å
晶胞参数 c
11.6892
Å
α 角
104.09
°
β 角
104.09
°
γ 角
95.34
°

组成

元素组成(原子分数)
组成信息
化学式
LaNdY5
La
2.00 · 14.3%
Nd
2.00 · 14.3%
Y
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.1068
eV/atom
形成能
0.0961
eV/atom
校正后总能量
-82.6853
eV
原始总能量
-82.6853
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0144
eV
费米能级态密度
22.4233
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC5_332_spg15

分解产物

Nd2Y7 NdY2 LaY2

计算时间

2023-07-15 08:46:56.566763

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: agm005756092).

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 agm005756092
data_agm005756092
_cell_length_a     6.62249
_cell_length_b     6.62249
_cell_length_c     11.68919
_cell_angle_alpha  104.09399
_cell_angle_beta   104.09398
_cell_angle_gamma  95.33738
_cell_volume       475.89380
_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
  La1 La 0.25826 0.24174 0.75000 1.00000
  La2 La 0.74174 0.75826 0.25000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Nd2 Nd 0.50000 0.50000 0.50000 1.00000
  Y1 Y 0.44869 0.80785 0.83718 1.00000
  Y2 Y 0.07020 0.76959 0.53583 1.00000
  Y3 Y 0.30785 0.94869 0.33718 1.00000
  Y4 Y 0.90959 0.59041 0.75000 1.00000
  Y5 Y 0.73041 0.42980 0.96417 1.00000
  Y6 Y 0.26959 0.57020 0.03583 1.00000
  Y7 Y 0.09041 0.40959 0.25000 1.00000
  Y8 Y 0.69215 0.05131 0.66282 1.00000
  Y9 Y 0.92980 0.23041 0.46417 1.00000
  Y10 Y 0.55131 0.19215 0.16282 1.00000
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