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Ac3Si2Os2N3

Alexandria ALEX

Alex-ID: agm016014052 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式
Ac3Si2Os2N3
Alex-ID
agm016014052
元素数
4
位点数
10
空间群
I4/mmm (#139)
晶系
tetragonal
体积
185.91
ų
晶胞参数 a
11.5678
Å
晶胞参数 b
11.5678
Å
晶胞参数 c
11.5678
Å
α 角
159.72
°
β 角
159.72
°
γ 角
28.84
°

组成

元素组成（原子分数）
组成信息
化学式
Ac3Si2Os2N3
Ac
3.00 · 30.0%
Si
2.00 · 20.0%
Os
2.00 · 20.0%
N
3.00 · 30.0%

能量与稳定性

凸包上方能量
0.0083
eV/atom
形成能
-1.0805
eV/atom
校正后总能量
-80.2933
eV
原始总能量
-80.2933
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.9622
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C3D3_20_spg139

分解产物

AcSiOsN AcN

计算时间

2024-09-20 15:25:31.129034

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: agm016014052).

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 agm016014052
data_agm016014052
_cell_length_a     11.56777
_cell_length_b     11.56777
_cell_length_c     11.56777
_cell_angle_alpha  159.71779
_cell_angle_beta   159.71779
_cell_angle_gamma  28.83726
_cell_volume       185.90657
_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 0.62153 0.62153 0.00000 1.00000
  Ac2 Ac 0.37847 0.37847 0.00000 1.00000
  Ac3 Ac 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.80613 0.80613 0.00000 1.00000
  Si2 Si 0.19387 0.19387 0.00000 1.00000
  Os1 Os 0.75000 0.25000 0.50000 1.00000
  Os2 Os 0.25000 0.75000 0.50000 1.00000
  N1 N 0.88546 0.88546 0.00000 1.00000
  N2 N 0.50000 0.50000 0.00000 1.00000
  N3 N 0.11454 0.11454 0.00000 1.00000
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