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La2Er3Th

Alexandria ALEX

Alex-ID: agm005588397 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式
La2Er3Th
Alex-ID
agm005588397
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
400.65
ų
晶胞参数 a
6.7108
Å
晶胞参数 b
9.1267
Å
晶胞参数 c
6.7107
Å
α 角
81.90
°
β 角
85.27
°
γ 角
98.10
°

组成

元素组成（原子分数）
组成信息
化学式
La2Er3Th
La
4.00 · 33.3%
Er
6.00 · 50.0%
Th
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1199
eV/atom
形成能
0.1090
eV/atom
校正后总能量
-60.6242
eV
原始总能量
-60.6242
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
18.1366
总磁矩
-0.0006
μB

其他信息

原型 ID

AB2C3_857_spg15

分解产物

La7Er Er2Th LaEr2

计算时间

2023-08-19 03:07:39.893156

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: agm005588397).

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 agm005588397
data_agm005588397
_cell_length_a     6.71085
_cell_length_b     9.12671
_cell_length_c     6.71069
_cell_angle_alpha  81.90069
_cell_angle_beta   85.27236
_cell_angle_gamma  98.10320
_cell_volume       400.65441
_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 0.87779 0.62373 0.62575 1.00000
  La2 La 0.37426 0.12374 0.12221 1.00000
  La3 La 0.62574 0.87626 0.87779 1.00000
  La4 La 0.12221 0.37627 0.37425 1.00000
  Er1 Er 0.58209 0.25000 0.58210 1.00000
  Er2 Er 0.41791 0.75000 0.41790 1.00000
  Er3 Er 0.16551 0.99895 0.66824 1.00000
  Er4 Er 0.66824 0.50104 0.16551 1.00000
  Er5 Er 0.33176 0.49896 0.83449 1.00000
  Er6 Er 0.83449 0.00105 0.33176 1.00000
  Th1 Th 0.08258 0.75001 0.08259 1.00000
  Th2 Th 0.91742 0.24999 0.91741 1.00000
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