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Hf2MgSc6

Alexandria ALEX

Alex-ID: agm005659918 · 空间群: P-6m2 (#187)

基础信息

化学式
Hf2MgSc6
Alex-ID
agm005659918
元素数
3
位点数
9
空间群
P-6m2 (#187)
晶系
hexagonal
体积
216.80
ų
晶胞参数 a
3.2448
Å
晶胞参数 b
3.2448
Å
晶胞参数 c
23.7770
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
Hf2MgSc6
Hf
2.00 · 22.2%
Mg
1.00 · 11.1%
Sc
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.0637
eV/atom
形成能
0.0449
eV/atom
校正后总能量
-59.0862
eV
原始总能量
-59.0862
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0062
eV
费米能级态密度
14.6440
总磁矩
-2.1745
μB

其他信息

原型 ID

AB2C6_638_spg187

分解产物

HfMgSc2 Sc Hf2Sc

计算时间

2023-07-08 17:03:16.411840

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: agm005659918).

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 agm005659918
data_agm005659918
_cell_length_a     3.24477
_cell_length_b     3.24477
_cell_length_c     23.77695
_cell_angle_alpha  90.00003
_cell_angle_beta   89.99997
_cell_angle_gamma  120.00000
_cell_volume       216.79777
_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
  Hf1 Hf 0.33333 0.66667 0.66844 1.00000
  Hf2 Hf 0.33333 0.66667 0.33156 1.00000
  Mg1 Mg 0.66667 0.33333 0.00000 1.00000
  Sc1 Sc 0.33333 0.66667 0.11464 1.00000
  Sc2 Sc 0.66667 0.33333 0.56434 1.00000
  Sc3 Sc 0.66667 0.33333 0.22514 1.00000
  Sc4 Sc 0.66667 0.33333 0.77486 1.00000
  Sc5 Sc 0.66667 0.33333 0.43566 1.00000
  Sc6 Sc 0.33333 0.66667 0.88536 1.00000
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