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Sc6AlZn3Os2

Alexandria ALEX

Alex-ID: agm044942298 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Sc6AlZn3Os2
Alex-ID
agm044942298
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
217.54
ų
晶胞参数 a
7.3188
Å
晶胞参数 b
7.3188
Å
晶胞参数 c
8.2085
Å
α 角
57.64
°
β 角
57.64
°
γ 角
36.81
°

组成

元素组成（原子分数）
组成信息
化学式
Sc6AlZn3Os2
Sc
6.00 · 50.0%
Al
1.00 · 8.3%
Zn
3.00 · 25.0%
Os
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0025
eV/atom
形成能
-0.4632
eV/atom
校正后总能量
-73.5874
eV
原始总能量
-73.5874
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
6.6883
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3D6_550_spg2

分解产物

Sc6AlZn3Os2

计算时间

2024-11-01 12:32:52.754576

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: agm044942298).

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 agm044942298
data_agm044942298
_cell_length_a     7.31881
_cell_length_b     7.31881
_cell_length_c     8.20852
_cell_angle_alpha  57.64432
_cell_angle_beta   57.64432
_cell_angle_gamma  36.80873
_cell_volume       217.53615
_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 0.41792 0.41792 0.74546 1.00000
  Sc2 Sc 0.24970 0.24970 0.26624 1.00000
  Sc3 Sc 0.58208 0.58208 0.25454 1.00000
  Sc4 Sc 0.09374 0.09374 0.73545 1.00000
  Sc5 Sc 0.75030 0.75030 0.73376 1.00000
  Sc6 Sc 0.90626 0.90626 0.26455 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Zn1 Zn 0.16634 0.16634 0.00357 1.00000
  Zn2 Zn 0.83366 0.83366 0.99643 1.00000
  Zn3 Zn 0.50000 0.50000 0.00000 1.00000
  Os1 Os 0.33827 0.33827 0.49981 1.00000
  Os2 Os 0.66173 0.66173 0.50019 1.00000
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