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La3(YEr)4

Alexandria ALEX

Alex-ID: agm005693908 · 空间群: Immm (#71)

基础信息

化学式
La3(YEr)4
Alex-ID
agm005693908
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
372.62
ų
晶胞参数 a
3.6240
Å
晶胞参数 b
11.9588
Å
晶胞参数 c
11.9588
Å
α 角
46.80
°
β 角
81.28
°
γ 角
81.28
°

组成

元素组成(原子分数)
组成信息
化学式
La3(YEr)4
La
3.00 · 27.3%
Y
4.00 · 36.4%
Er
4.00 · 36.4%

能量与稳定性

凸包上方能量
0.1461
eV/atom
形成能
0.1352
eV/atom
校正后总能量
-57.3984
eV
原始总能量
-57.3984
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
14.0874
总磁矩
0.0000
μB

其他信息

原型 ID

A3B4C4_146_spg12

分解产物

LaY2 YEr5 LaEr2

计算时间

2023-06-30 02:32:17.346123

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: agm005693908).

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 agm005693908
data_agm005693908
_cell_length_a     3.62402
_cell_length_b     11.95877
_cell_length_c     11.95877
_cell_angle_alpha  46.79868
_cell_angle_beta   81.28490
_cell_angle_gamma  81.28490
_cell_volume       372.61642
_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 0.89096 0.10904 0.10904 1.00000
  La2 La 0.10904 0.89096 0.89096 1.00000
  La3 La 0.00000 0.50000 0.50000 1.00000
  Y1 Y 0.64899 0.17159 0.53044 1.00000
  Y2 Y 0.35101 0.46956 0.82841 1.00000
  Y3 Y 0.35101 0.82841 0.46956 1.00000
  Y4 Y 0.64899 0.53044 0.17159 1.00000
  Er1 Er 0.74161 0.75839 0.75839 1.00000
  Er2 Er 0.25839 0.24161 0.24161 1.00000
  Er3 Er 0.50000 0.81645 0.18355 1.00000
  Er4 Er 0.50000 0.18355 0.81645 1.00000
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