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La2Sm12Er5

Alexandria ALEX

Alex-ID: agm005672634 · 空间群: C2/m (#12)

基础信息

化学式
La2Sm12Er5
Alex-ID
agm005672634
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
644.50
ų
晶胞参数 a
9.3412
Å
晶胞参数 b
9.4652
Å
晶胞参数 c
8.3810
Å
α 角
90.26
°
β 角
90.00
°
γ 角
119.57
°

组成

元素组成(原子分数)
组成信息
化学式
La2Sm12Er5
La
2.00 · 10.5%
Sm
12.00 · 63.2%
Er
5.00 · 26.3%

能量与稳定性

凸包上方能量
0.1352
eV/atom
形成能
0.1318
eV/atom
校正后总能量
-86.8479
eV
原始总能量
-86.8479
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
25.7944
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_38_spg12

分解产物

SmEr2 La3Sm5 Sm

计算时间

2023-06-26 01:05:34.584977

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: agm005672634).

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 agm005672634
data_agm005672634
_cell_length_a     9.34120
_cell_length_b     9.46517
_cell_length_c     8.38096
_cell_angle_alpha  90.26176
_cell_angle_beta   90.00000
_cell_angle_gamma  119.56769
_cell_volume       644.50306
_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 0.78812 1.00000 0.00000 1.00000
  La2 La 0.21188 0.00000 1.00000 1.00000
  Sm1 Sm 0.83471 0.66941 0.12892 1.00000
  Sm2 Sm 0.02560 0.62665 0.77976 1.00000
  Sm3 Sm 0.60105 0.62665 0.77976 1.00000
  Sm4 Sm 0.17145 0.78134 0.38356 1.00000
  Sm5 Sm 0.60989 0.78134 0.38356 1.00000
  Sm6 Sm 0.44883 0.89767 0.71047 1.00000
  Sm7 Sm 0.55117 0.10233 0.28953 1.00000
  Sm8 Sm 0.82855 0.21866 0.61644 1.00000
  Sm9 Sm 0.39011 0.21866 0.61644 1.00000
  Sm10 Sm 0.97440 0.37335 0.22024 1.00000
  Sm11 Sm 0.39895 0.37335 0.22024 1.00000
  Sm12 Sm 0.16529 0.33059 0.87108 1.00000
  Er1 Er 0.24989 0.49977 0.53578 1.00000
  Er2 Er 0.35335 0.70669 0.06123 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
  Er4 Er 0.64665 0.29331 0.93877 1.00000
  Er5 Er 0.75011 0.50023 0.46422 1.00000
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