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Ca5Sc

Alexandria ALEX

Alex-ID: agm005445044 · 空间群: Cm (#8)

基础信息

化学式
Ca5Sc
Alex-ID
agm005445044
元素数
2
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
229.63
ų
晶胞参数 a
7.2607
Å
晶胞参数 b
7.2607
Å
晶胞参数 c
8.9887
Å
α 角
73.98
°
β 角
73.98
°
γ 角
30.38
°

组成

元素组成(原子分数)
组成信息
化学式
Ca5Sc
Ca
5.00 · 83.3%
Sc
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.1206
eV/atom
形成能
0.1206
eV/atom
校正后总能量
-15.6181
eV
原始总能量
-15.6181
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0019
eV
费米能级态密度
8.7628
总磁矩
1.7252
μB

其他信息

原型 ID

AB5_238_spg8

分解产物

Sc Ca

计算时间

2023-03-19 06:56:40.737738

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: agm005445044).

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 agm005445044
data_agm005445044
_cell_length_a     7.26069
_cell_length_b     7.26069
_cell_length_c     8.98866
_cell_angle_alpha  73.98003
_cell_angle_beta   73.98003
_cell_angle_gamma  30.37821
_cell_volume       229.62716
_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
  Ca1 Ca 0.98700 0.98700 0.00102 1.00000
  Ca2 Ca 0.32754 0.32754 0.33554 1.00000
  Ca3 Ca 0.67181 0.67181 0.69183 1.00000
  Ca4 Ca 0.61817 0.61817 0.25100 1.00000
  Ca5 Ca 0.94610 0.94610 0.61561 1.00000
  Sc1 Sc 0.28271 0.28271 0.93834 1.00000
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