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La3Sm5Er3

Alexandria ALEX

Alex-ID: agm005685486 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
La3Sm5Er3
Alex-ID
agm005685486
元素数
3
位点数
11
空间群
P-62m (#189)
晶系
hexagonal
体积
450.57
ų
晶胞参数 a
5.6464
Å
晶胞参数 b
9.5990
Å
晶胞参数 c
9.5990
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
La3Sm5Er3
La
3.00 · 27.3%
Sm
5.00 · 45.5%
Er
3.00 · 27.3%

能量与稳定性

凸包上方能量
0.7368
eV/atom
形成能
0.7309
eV/atom
校正后总能量
-44.0482
eV
原始总能量
-44.0482
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
21.2305
总磁矩
0.0002
μB

其他信息

原型 ID

A3B3C5_66_spg189

分解产物

SmEr2 La3Sm5 LaEr2

计算时间

2023-06-23 01:01:41.120374

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: agm005685486).

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 agm005685486
data_agm005685486
_cell_length_a     5.64639
_cell_length_b     9.59904
_cell_length_c     9.59905
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00008
_cell_angle_gamma  89.99991
_cell_volume       450.56508
_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 1.00000 0.61556 1.00000 1.00000
  La2 La 0.00000 0.00000 0.61556 1.00000
  La3 La 0.00000 0.38444 0.38444 1.00000
  Sm1 Sm 0.50000 0.66667 0.33333 1.00000
  Sm2 Sm 0.50000 0.33333 0.66667 1.00000
  Sm3 Sm 0.50000 0.38385 0.00000 1.00000
  Sm4 Sm 0.50000 0.61615 0.61615 1.00000
  Sm5 Sm 0.50000 1.00000 0.38385 1.00000
  Er1 Er 0.50000 0.76600 1.00000 1.00000
  Er2 Er 0.50000 0.23400 0.23400 1.00000
  Er3 Er 0.50000 0.00000 0.76600 1.00000
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