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LaSm2Y3

Alexandria ALEX

Alex-ID: agm019726257 · 空间群: C2/m (#12)

基础信息

化学式
LaSm2Y3
Alex-ID
agm019726257
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
403.77
ų
晶胞参数 a
9.5892
Å
晶胞参数 b
9.5892
Å
晶胞参数 c
10.2362
Å
α 角
57.77
°
β 角
122.23
°
γ 角
149.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaSm2Y3
La
2.00 · 16.7%
Sm
4.00 · 33.3%
Y
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0357
eV/atom
形成能
0.0265
eV/atom
校正后总能量
-67.2099
eV
原始总能量
-67.2099
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0036
eV
费米能级态密度
18.0375
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_4827_spg2

分解产物

Sm2Y LaY2

计算时间

2025-04-14 14:31:52

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: agm019726257).

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 agm019726257
data_agm019726257
_cell_length_a     9.58916
_cell_length_b     9.58916
_cell_length_c     10.23618
_cell_angle_alpha  57.76654
_cell_angle_beta   122.23346
_cell_angle_gamma  148.99720
_cell_volume       403.77429
_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 0.41664 0.58336 0.79134 1.00000
  La2 La 0.58336 0.41664 0.20866 1.00000
  Sm1 Sm 0.91617 0.08383 0.53771 1.00000
  Sm2 Sm 0.08383 0.91617 0.46229 1.00000
  Sm3 Sm 0.74980 0.25020 0.12404 1.00000
  Sm4 Sm 0.25020 0.74980 0.87596 1.00000
  Y1 Y 0.08479 0.91521 0.95722 1.00000
  Y2 Y 0.91521 0.08479 0.04278 1.00000
  Y3 Y 0.58349 0.41651 0.70780 1.00000
  Y4 Y 0.41651 0.58349 0.29220 1.00000
  Y5 Y 0.74861 0.25139 0.62487 1.00000
  Y6 Y 0.25139 0.74861 0.37513 1.00000
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