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Sc2Al3Cr

Alexandria ALEX

Alex-ID: agm002196005 · 空间群: P6_3/mmc (#194)

基础信息

化学式
Sc2Al3Cr
Alex-ID
agm002196005
元素数
3
位点数
12
空间群
P6_3/mmc (#194)
晶系
hexagonal
体积
214.52
ų
晶胞参数 a
5.3863
Å
晶胞参数 b
5.3863
Å
晶胞参数 c
8.5380
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sc2Al3Cr
Sc
4.00 · 33.3%
Cr
2.00 · 16.7%
Al
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0217
eV/atom
形成能
-0.3731
eV/atom
校正后总能量
-71.5228
eV
原始总能量
-71.5228
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0002
eV
费米能级态密度
14.1334
总磁矩
5.7829
μB

其他信息

原型 ID

AB2C3_9_spg194

分解产物

ScAl2 ScAl Cr

计算时间

2018-07-16 12:33:08

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: agm002196005).

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 agm002196005
data_agm002196005
_cell_length_a     5.38626
_cell_length_b     5.38626
_cell_length_c     8.53805
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00053
_cell_volume       214.51721
_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 0.66666 0.33334 0.94362 1.00000
  Sc2 Sc 0.33334 0.66666 0.44362 1.00000
  Sc3 Sc 0.66666 0.33334 0.55638 1.00000
  Sc4 Sc 0.33334 0.66666 0.05638 1.00000
  Cr1 Cr 0.00000 0.00000 0.50000 1.00000
  Cr2 Cr 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.16748 0.83252 0.75000 1.00000
  Al2 Al 0.83252 0.66500 0.25000 1.00000
  Al3 Al 0.33500 0.16748 0.25000 1.00000
  Al4 Al 0.66500 0.83252 0.75000 1.00000
  Al5 Al 0.16748 0.33500 0.75000 1.00000
  Al6 Al 0.83252 0.16748 0.25000 1.00000
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