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SrYbAl3SiN4O3

Alexandria ALEX

Alex-ID: agm005228542 · 空间群: P6_3mc (#186)

Alexandria Database API

基础信息

化学式
SrYbAl3SiN4O3
Alex-ID
agm005228542
元素数
6
位点数
26
空间群
P6_3mc (#186)
晶系
hexagonal
体积
329.46
ų
晶胞参数 a
6.1142
Å
晶胞参数 b
6.1142
Å
晶胞参数 c
10.1765
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
SrYbAl3SiN4O3
Sr
2.00 · 7.7%
Yb
2.00 · 7.7%
Al
6.00 · 23.1%
Si
2.00 · 7.7%
N
8.00 · 30.8%
O
6.00 · 23.1%

能量与稳定性

凸包上方能量
0.1086
eV/atom
形成能
-2.2180
eV/atom
校正后总能量
-190.7867
eV
原始总能量
-186.5729
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0069
eV
费米能级态密度
25.6030
总磁矩
1.8372
μB

其他信息

原型 ID

ABCD3E3F4_0_spg186

分解产物

SrN6 Sr2SiO4 SrSi2(NO)2 AlN YbSiO3 YbO

计算时间

2023-05-10 15:00:13.145656

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: agm005228542).

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 agm005228542
data_agm005228542
_cell_length_a     6.11419
_cell_length_b     6.11419
_cell_length_c     10.17648
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       329.46254
_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
  Sr1 Sr 0.66667 0.33333 0.55674 1.00000
  Sr2 Sr 0.33333 0.66667 0.05674 1.00000
  Yb1 Yb 0.66667 0.33333 0.93424 1.00000
  Yb2 Yb 0.33333 0.66667 0.43424 1.00000
  Al1 Al 0.16538 0.33077 0.73897 1.00000
  Al2 Al 0.16538 0.83462 0.73897 1.00000
  Al3 Al 0.83462 0.66923 0.23897 1.00000
  Al4 Al 0.66923 0.83462 0.73897 1.00000
  Al5 Al 0.83462 0.16538 0.23897 1.00000
  Al6 Al 0.33077 0.16538 0.23897 1.00000
  Si1 Si 0.00000 0.00000 0.00012 1.00000
  Si2 Si 0.00000 0.00000 0.50012 1.00000
  N1 N 0.15299 0.30598 0.55847 1.00000
  N2 N 0.15299 0.84701 0.55847 1.00000
  N3 N 0.84701 0.69402 0.05847 1.00000
  N4 N 0.69402 0.84701 0.55847 1.00000
  N5 N 0.84701 0.15299 0.05847 1.00000
  N6 N 0.30598 0.15299 0.05847 1.00000
  N7 N 0.00000 0.00000 0.82041 1.00000
  N8 N 0.00000 0.00000 0.32041 1.00000
  O1 O 0.48931 0.97862 0.79187 1.00000
  O2 O 0.48931 0.51069 0.79187 1.00000
  O3 O 0.51069 0.02138 0.29187 1.00000
  O4 O 0.02138 0.51069 0.79187 1.00000
  O5 O 0.51069 0.48931 0.29187 1.00000
  O6 O 0.97862 0.48931 0.29187 1.00000
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