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Ac3La3Si4

Alexandria ALEX

Alex-ID: agm005684602 · 空间群: Amm2 (#38)

基础信息

化学式
Ac3La3Si4
Alex-ID
agm005684602
元素数
3
位点数
10
空间群
Amm2 (#38)
晶系
orthorhombic
体积
297.74
ų
晶胞参数 a
4.6144
Å
晶胞参数 b
8.0330
Å
晶胞参数 c
8.0330
Å
α 角
89.20
°
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
Ac3La3Si4
Ac
3.00 · 30.0%
La
3.00 · 30.0%
Si
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.0143
eV/atom
形成能
-0.5672
eV/atom
校正后总能量
-54.4713
eV
原始总能量
-54.4713
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0128
eV
费米能级态密度
10.2252
总磁矩
-0.0003
μB

其他信息

原型 ID

A3B3C4_6_spg38

分解产物

Ac2La3Si4 Ac

计算时间

2023-06-29 09:14:58.522630

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: agm005684602).

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 agm005684602
data_agm005684602
_cell_length_a     4.61445
_cell_length_b     8.03300
_cell_length_c     8.03300
_cell_angle_alpha  89.20451
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       297.73725
_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
  Ac1 Ac 0.50000 0.82311 0.17689 1.00000
  Ac2 Ac 0.50000 0.32124 0.32348 1.00000
  Ac3 Ac 0.50000 0.67652 0.67876 1.00000
  La1 La 0.00000 0.49778 0.99906 1.00000
  La2 La 0.00000 0.00094 0.50222 1.00000
  La3 La 0.50000 0.17718 0.82282 1.00000
  Si1 Si 0.00000 0.60596 0.39404 1.00000
  Si2 Si 0.00000 0.38646 0.61354 1.00000
  Si3 Si 0.00000 0.89821 0.88740 1.00000
  Si4 Si 0.00000 0.11260 0.10179 1.00000
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