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La2Sm5Er12

Alexandria ALEX

Alex-ID: agm005658947 · 空间群: P-1 (#2)

基础信息

化学式
La2Sm5Er12
Alex-ID
agm005658947
元素数
3
位点数
19
空间群
P-1 (#2)
晶系
triclinic
体积
615.72
ų
晶胞参数 a
6.2913
Å
晶胞参数 b
10.7908
Å
晶胞参数 c
13.8451
Å
α 角
123.94
°
β 角
85.63
°
γ 角
123.20
°

组成

元素组成(原子分数)
组成信息
化学式
La2Sm5Er12
La
2.00 · 10.5%
Sm
5.00 · 26.3%
Er
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0775
eV/atom
形成能
0.0717
eV/atom
校正后总能量
-86.8643
eV
原始总能量
-86.8643
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
29.3430
总磁矩
0.0001
μB

其他信息

原型 ID

A2B5C12_343_spg2

分解产物

SmEr2 La3Sm5 LaEr2

计算时间

2023-06-27 18:39:43.176954

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: agm005658947).

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 agm005658947
data_agm005658947
_cell_length_a     6.29127
_cell_length_b     10.79081
_cell_length_c     13.84514
_cell_angle_alpha  123.94026
_cell_angle_beta   85.63398
_cell_angle_gamma  123.20416
_cell_volume       615.72417
_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 0.70441 0.16390 0.15782 1.00000
  La2 La 0.29559 0.83610 0.84218 1.00000
  Sm1 Sm 0.22405 0.49098 0.55229 1.00000
  Sm2 Sm 0.54007 0.66711 0.15556 1.00000
  Sm3 Sm 0.00000 0.00000 0.50000 1.00000
  Sm4 Sm 0.45993 0.33289 0.84444 1.00000
  Sm5 Sm 0.77595 0.50902 0.44771 1.00000
  Er1 Er 0.12562 0.10511 0.27050 1.00000
  Er2 Er 0.12278 0.72227 0.05184 1.00000
  Er3 Er 0.70862 0.78281 0.94978 1.00000
  Er4 Er 0.96883 0.61674 0.25179 1.00000
  Er5 Er 0.36488 0.54612 0.34120 1.00000
  Er6 Er 0.43104 0.93309 0.60704 1.00000
  Er7 Er 0.56896 0.06691 0.39296 1.00000
  Er8 Er 0.03117 0.38326 0.74821 1.00000
  Er9 Er 0.63512 0.45388 0.65880 1.00000
  Er10 Er 0.87722 0.27773 0.94816 1.00000
  Er11 Er 0.29138 0.21719 0.05022 1.00000
  Er12 Er 0.87438 0.89489 0.72950 1.00000
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