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Sc2Al2FeB2Os3

Alexandria ALEX

Alex-ID: agm010736073 · 空间群: P2/m (#10)

基础信息

化学式
Sc2Al2FeB2Os3
Alex-ID
agm010736073
元素数
5
位点数
20
空间群
P2/m (#10)
晶系
monoclinic
体积
268.08
ų
晶胞参数 a
3.1548
Å
晶胞参数 b
9.2197
Å
晶胞参数 c
9.2167
Å
α 角
90.23
°
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
Sc2Al2FeB2Os3
Sc
4.00 · 20.0%
Al
4.00 · 20.0%
Fe
2.00 · 10.0%
B
4.00 · 20.0%
Os
6.00 · 30.0%

能量与稳定性

凸包上方能量
0.1891
eV/atom
形成能
-0.3602
eV/atom
校正后总能量
-158.5257
eV
原始总能量
-158.5257
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0109
eV
费米能级态密度
11.4247
总磁矩
5.9745
μB

其他信息

原型 ID

AB2C2D2E3_4_spg10

分解产物

ScFeOs ScB2Os Al2Os

计算时间

2024-06-24 11:52:34.581949

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: agm010736073).

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 agm010736073
data_agm010736073
_cell_length_a     3.15481
_cell_length_b     9.21974
_cell_length_c     9.21670
_cell_angle_alpha  90.23241
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       268.08000
_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 0.00000 0.30839 0.82442 1.00000
  Sc2 Sc 0.00000 0.69161 0.17558 1.00000
  Sc3 Sc 0.00000 0.82403 0.67673 1.00000
  Sc4 Sc 0.00000 0.17597 0.32327 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 0.50000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.44237 0.29426 1.00000
  Al4 Al 0.50000 0.55763 0.70574 1.00000
  Fe1 Fe 0.00000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  B1 B 0.00000 0.87696 0.37359 1.00000
  B2 B 0.00000 0.12304 0.62641 1.00000
  B3 B 0.00000 0.37549 0.12292 1.00000
  B4 B 0.00000 0.62451 0.87708 1.00000
  Os1 Os 0.50000 0.94158 0.21944 1.00000
  Os2 Os 0.50000 0.05842 0.78056 1.00000
  Os3 Os 0.50000 0.71497 0.43694 1.00000
  Os4 Os 0.50000 0.28503 0.56306 1.00000
  Os5 Os 0.50000 0.77476 0.93056 1.00000
  Os6 Os 0.50000 0.22524 0.06944 1.00000
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