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LaSm3Y8

Alexandria ALEX

Alex-ID: agm017004048 · 空间群: Pm (#6)

基础信息

化学式
LaSm3Y8
Alex-ID
agm017004048
元素数
3
位点数
12
空间群
Pm (#6)
晶系
monoclinic
体积
397.51
ų
晶胞参数 a
8.9452
Å
晶胞参数 b
3.6368
Å
晶胞参数 c
12.5690
Å
α 角
90.00
°
β 角
103.55
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
LaSm3Y8
La
1.00 · 8.3%
Sm
3.00 · 25.0%
Y
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0134
eV/atom
形成能
0.0048
eV/atom
校正后总能量
-70.7448
eV
原始总能量
-70.7448
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0104
eV
费米能级态密度
17.2970
总磁矩
0.0002
μB

其他信息

原型 ID

AB3C8_851_spg6

分解产物

SmY2 LaY2

计算时间

2025-03-13 03:16:53

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: agm017004048).

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 agm017004048
data_agm017004048
_cell_length_a     8.94516
_cell_length_b     3.63681
_cell_length_c     12.56901
_cell_angle_alpha  90.00000
_cell_angle_beta   103.55026
_cell_angle_gamma  90.00000
_cell_volume       397.51222
_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 0.24678 0.00000 0.79078 1.00000
  Sm1 Sm 0.91125 0.00000 0.90184 1.00000
  Sm2 Sm 0.58147 0.00000 0.18103 1.00000
  Sm3 Sm 0.91286 0.50000 0.15433 1.00000
  Y1 Y 0.58126 0.50000 0.92960 1.00000
  Y2 Y 0.58193 0.00000 0.67917 1.00000
  Y3 Y 0.91113 0.50000 0.65052 1.00000
  Y4 Y 0.91340 0.00000 0.40327 1.00000
  Y5 Y 0.24838 0.50000 0.53903 1.00000
  Y6 Y 0.24892 0.00000 0.29236 1.00000
  Y7 Y 0.24679 0.50000 0.04389 1.00000
  Y8 Y 0.58209 0.50000 0.43075 1.00000
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