导航

HEAS Data Platform · 材料科学计算数据库

Sc2MnAl

Alexandria ALEX

Alex-ID: agm004158564 · 空间群: Amm2 (#38)

基础信息

化学式
Sc2MnAl
Alex-ID
agm004158564
元素数
3
位点数
4
空间群
Amm2 (#38)
晶系
orthorhombic
体积
77.22
ų
晶胞参数 a
4.4571
Å
晶胞参数 b
3.1978
Å
晶胞参数 c
5.6472
Å
α 角
73.60
°
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
Sc2MnAl
Sc
2.00 · 50.0%
Mn
1.00 · 25.0%
Al
1.00 · 25.0%

能量与稳定性

凸包上方能量
0.1171
eV/atom
形成能
-0.1799
eV/atom
校正后总能量
-26.2978
eV
原始总能量
-26.2978
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
3.6315
总磁矩
2.3042
μB

其他信息

原型 ID

ABC2_17_spg6

分解产物

Sc2Al ScMn2 ScAl

计算时间

2022-04-29 06:28:06

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: agm004158564).

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 agm004158564
data_agm004158564
_cell_length_a     4.45711
_cell_length_b     3.19779
_cell_length_c     5.64716
_cell_angle_alpha  73.60484
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       77.21573
_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 0.96854 0.93908 1.00000
  Sc2 Sc 0.50000 0.28196 0.31004 1.00000
  Mn1 Mn 0.50000 0.55894 0.75778 1.00000
  Al1 Al 0.00000 0.69056 0.49310 1.00000
获取直接链接