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Hf2Zr6Sc

Alexandria ALEX

Alex-ID: agm005659949 · 空间群: C2/c (#15)

基础信息

化学式
Hf2Zr6Sc
Alex-ID
agm005659949
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
419.48
ų
晶胞参数 a
5.9960
Å
晶胞参数 b
8.5746
Å
晶胞参数 c
8.5746
Å
α 角
100.50
°
β 角
99.27
°
γ 角
99.27
°

组成

元素组成(原子分数)
组成信息
化学式
Hf2Zr6Sc
Hf
4.00 · 22.2%
Zr
12.00 · 66.7%
Sc
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1152
eV/atom
形成能
0.0849
eV/atom
校正后总能量
-153.5271
eV
原始总能量
-153.5271
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0457
eV
费米能级态密度
24.8345
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C6_1484_spg15

分解产物

HfZr2 HfZr4Sc

计算时间

2023-07-09 12:34:10.025064

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: agm005659949).

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 agm005659949
data_agm005659949
_cell_length_a     5.99603
_cell_length_b     8.57456
_cell_length_c     8.57456
_cell_angle_alpha  100.50481
_cell_angle_beta   99.26948
_cell_angle_gamma  99.26948
_cell_volume       419.47849
_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 0.13162 0.37305 0.34291 1.00000
  Hf2 Hf 0.36838 0.65709 0.62695 1.00000
  Hf3 Hf 0.86838 0.62695 0.65709 1.00000
  Hf4 Hf 0.63162 0.34291 0.37305 1.00000
  Zr1 Zr 0.52093 0.35594 0.73334 1.00000
  Zr2 Zr 0.97907 0.26666 0.64406 1.00000
  Zr3 Zr 0.47907 0.64406 0.26666 1.00000
  Zr4 Zr 0.02093 0.73334 0.35594 1.00000
  Zr5 Zr 0.70135 0.92499 0.54715 1.00000
  Zr6 Zr 0.79865 0.45285 0.07501 1.00000
  Zr7 Zr 0.29865 0.07501 0.45285 1.00000
  Zr8 Zr 0.20135 0.54715 0.92499 1.00000
  Zr9 Zr 0.31773 0.24607 0.04018 1.00000
  Zr10 Zr 0.18227 0.95982 0.75393 1.00000
  Zr11 Zr 0.68227 0.75393 0.95982 1.00000
  Zr12 Zr 0.81773 0.04018 0.24607 1.00000
  Sc1 Sc 0.25000 0.89950 0.10050 1.00000
  Sc2 Sc 0.75000 0.10050 0.89950 1.00000
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