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La3Y3Si4

Alexandria ALEX

Alex-ID: agm005684398 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
La3Y3Si4
Alex-ID
agm005684398
元素数
3
位点数
10
空间群
Amm2 (#38)
晶系
orthorhombic
体积
253.88
ų
晶胞参数 a
4.2251
Å
晶胞参数 b
7.7582
Å
晶胞参数 c
7.7582
Å
α 角
93.33
°
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
La3Y3Si4
La
3.00 · 30.0%
Y
3.00 · 30.0%
Si
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0756
eV/atom
形成能
-0.6299
eV/atom
校正后总能量
-62.1627
eV
原始总能量
-62.1627
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0589
eV
费米能级态密度
9.1844
总磁矩
0.0001
μB

其他信息

原型 ID

A3B3C4_6_spg38

分解产物

La2Y3Si4 Y5Si3 La5Si3

计算时间

2023-06-29 09:09:46.270742

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: agm005684398).

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 agm005684398
data_agm005684398
_cell_length_a     4.22512
_cell_length_b     7.75824
_cell_length_c     7.75824
_cell_angle_alpha  93.33237
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       253.88094
_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 0.00000 0.47962 0.98336 1.00000
  La2 La 0.00000 0.01664 0.52038 1.00000
  La3 La 0.50000 0.16730 0.83270 1.00000
  Y1 Y 0.50000 0.81919 0.18081 1.00000
  Y2 Y 0.50000 0.33043 0.31756 1.00000
  Y3 Y 0.50000 0.68244 0.66957 1.00000
  Si1 Si 0.00000 0.62453 0.37547 1.00000
  Si2 Si 0.00000 0.40790 0.59210 1.00000
  Si3 Si 0.00000 0.87166 0.89970 1.00000
  Si4 Si 0.00000 0.10030 0.12834 1.00000
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