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Sc3Ga3Os2

Alexandria ALEX

Alex-ID: agm005576012 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
Sc3Ga3Os2
Alex-ID
agm005576012
元素数
3
位点数
32
空间群
Pnma (#62)
晶系
orthorhombic
体积
592.44
ų
晶胞参数 a
5.3973
Å
晶胞参数 b
7.0547
Å
晶胞参数 c
15.5594
Å
α 角
90.00
°
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
Sc3Ga3Os2
Sc
12.00 · 37.5%
Ga
12.00 · 37.5%
Os
8.00 · 25.0%

能量与稳定性

凸包上方能量
0.1353
eV/atom
形成能
-0.4261
eV/atom
校正后总能量
-215.8038
eV
原始总能量
-215.8038
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0163
eV
费米能级态密度
22.1898
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C3_199_spg62

分解产物

Sc2GaOs Sc2Ga3Os ScOs2

计算时间

2023-06-06 06:50:34.537728

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: agm005576012).

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 agm005576012
data_agm005576012
_cell_length_a     5.39727
_cell_length_b     7.05468
_cell_length_c     15.55943
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       592.44079
_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
  Sc1 Sc 0.11127 0.46099 0.38831 1.00000
  Sc2 Sc 0.61127 0.03901 0.61169 1.00000
  Sc3 Sc 0.88873 0.53901 0.88831 1.00000
  Sc4 Sc 0.38873 0.96099 0.11169 1.00000
  Sc5 Sc 0.88873 0.53901 0.61169 1.00000
  Sc6 Sc 0.38873 0.96099 0.38831 1.00000
  Sc7 Sc 0.11127 0.46099 0.11169 1.00000
  Sc8 Sc 0.61127 0.03901 0.88831 1.00000
  Sc9 Sc 0.64334 0.32884 0.25000 1.00000
  Sc10 Sc 0.14334 0.17116 0.75000 1.00000
  Sc11 Sc 0.35666 0.67116 0.75000 1.00000
  Sc12 Sc 0.85666 0.82884 0.25000 1.00000
  Ga1 Ga 0.13955 0.17162 0.25000 1.00000
  Ga2 Ga 0.63955 0.32838 0.75000 1.00000
  Ga3 Ga 0.86045 0.82838 0.75000 1.00000
  Ga4 Ga 0.36045 0.67162 0.25000 1.00000
  Ga5 Ga 0.58721 0.32313 0.47147 1.00000
  Ga6 Ga 0.08721 0.17687 0.52853 1.00000
  Ga7 Ga 0.41279 0.67687 0.97147 1.00000
  Ga8 Ga 0.91279 0.82313 0.02853 1.00000
  Ga9 Ga 0.41279 0.67687 0.52853 1.00000
  Ga10 Ga 0.91279 0.82313 0.47147 1.00000
  Ga11 Ga 0.58721 0.32313 0.02853 1.00000
  Ga12 Ga 0.08721 0.17687 0.97147 1.00000
  Os1 Os 0.87037 0.12341 0.38428 1.00000
  Os2 Os 0.37037 0.37659 0.61572 1.00000
  Os3 Os 0.12963 0.87659 0.88428 1.00000
  Os4 Os 0.62963 0.62341 0.11572 1.00000
  Os5 Os 0.12963 0.87659 0.61572 1.00000
  Os6 Os 0.62963 0.62341 0.38428 1.00000
  Os7 Os 0.87037 0.12341 0.11572 1.00000
  Os8 Os 0.37037 0.37659 0.88428 1.00000
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