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MgSc4Co

Alexandria ALEX

Alex-ID: agm003750141 · 空间群: C2/c (#15)

基础信息

化学式
MgSc4Co
Alex-ID
agm003750141
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
259.11
ų
晶胞参数 a
5.8908
Å
晶胞参数 b
6.1664
Å
晶胞参数 c
7.9052
Å
α 角
102.46
°
β 角
111.93
°
γ 角
89.92
°

组成

元素组成(原子分数)
组成信息
化学式
MgSc4Co
Mg
2.00 · 16.7%
Sc
8.00 · 66.7%
Co
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0882
eV/atom
形成能
-0.0802
eV/atom
校正后总能量
-69.0520
eV
原始总能量
-69.0520
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0024
eV
费米能级态密度
13.5187
总磁矩
0.0034
μB

其他信息

原型 ID

ABC4_1215_spg15

分解产物

MgSc Sc3Co

计算时间

2022-04-18 17:00:44.150217

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: agm003750141).

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 agm003750141
data_agm003750141
_cell_length_a     5.89085
_cell_length_b     6.16643
_cell_length_c     7.90516
_cell_angle_alpha  102.45621
_cell_angle_beta   111.93191
_cell_angle_gamma  89.91678
_cell_volume       259.11245
_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
  Mg1 Mg 0.07698 0.74952 0.00008 1.00000
  Mg2 Mg 0.92302 0.25048 0.99992 1.00000
  Sc1 Sc 0.49292 0.86487 0.79913 1.00000
  Sc2 Sc 0.69239 0.63538 0.20183 1.00000
  Sc3 Sc 0.50708 0.13513 0.20087 1.00000
  Sc4 Sc 0.30761 0.36462 0.79817 1.00000
  Sc5 Sc 0.91446 0.88592 0.62597 1.00000
  Sc6 Sc 0.28791 0.61445 0.37484 1.00000
  Sc7 Sc 0.08554 0.11408 0.37403 1.00000
  Sc8 Sc 0.71209 0.38555 0.62516 1.00000
  Co1 Co 0.50000 0.00000 0.50000 1.00000
  Co2 Co 0.00000 0.50000 0.50000 1.00000
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