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La2Nd5Y12

Alexandria ALEX

Alex-ID: agm003369092 · 空间群: C2/m (#12)

基础信息

化学式
La2Nd5Y12
Alex-ID
agm003369092
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
652.80
ų
晶胞参数 a
9.4674
Å
晶胞参数 b
12.4990
Å
晶胞参数 c
8.7651
Å
α 角
132.73
°
β 角
90.00
°
γ 角
112.25
°

组成

元素组成(原子分数)
组成信息
化学式
La2Nd5Y12
La
2.00 · 10.5%
Nd
5.00 · 26.3%
Y
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.1375
eV/atom
形成能
0.1273
eV/atom
校正后总能量
-108.8549
eV
原始总能量
-108.8549
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
27.7573
总磁矩
0.0024
μB

其他信息

原型 ID

A2B5C12_28_spg12

分解产物

La3Nd5 NdY2 LaY2

计算时间

2022-02-08 13:14:39.526810

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: agm003369092).

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 agm003369092
data_agm003369092
_cell_length_a     9.46739
_cell_length_b     12.49904
_cell_length_c     8.76513
_cell_angle_alpha  132.73136
_cell_angle_beta   90.00000
_cell_angle_gamma  112.25473
_cell_volume       652.79930
_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 0.67569 1.00000 0.00000 1.00000
  La2 La 0.32431 0.00000 1.00000 1.00000
  Nd1 Nd 0.29506 0.59012 0.60794 1.00000
  Nd2 Nd 0.23042 0.46084 0.88735 1.00000
  Nd3 Nd 0.00000 0.00000 0.50000 1.00000
  Nd4 Nd 0.76958 0.53916 0.11265 1.00000
  Nd5 Nd 0.70494 0.40988 0.39206 1.00000
  Y1 Y 0.07828 0.15655 0.28190 1.00000
  Y2 Y 0.02755 0.70051 0.94135 1.00000
  Y3 Y 0.67296 0.70051 0.94135 1.00000
  Y4 Y 0.18247 0.74283 0.40179 1.00000
  Y5 Y 0.56037 0.74283 0.40179 1.00000
  Y6 Y 0.55817 0.11634 0.78400 1.00000
  Y7 Y 0.44183 0.88366 0.21600 1.00000
  Y8 Y 0.81753 0.25717 0.59821 1.00000
  Y9 Y 0.43963 0.25717 0.59821 1.00000
  Y10 Y 0.97245 0.29949 0.05865 1.00000
  Y11 Y 0.32704 0.29949 0.05865 1.00000
  Y12 Y 0.92172 0.84345 0.71810 1.00000
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