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Hf4Zr6Sc

Alexandria ALEX

Alex-ID: agm003663353 · 空间群: P-6m2 (#187)

Alexandria Database API

基础信息

化学式
Hf4Zr6Sc
Alex-ID
agm003663353
元素数
3
位点数
11
空间群
P-6m2 (#187)
晶系
hexagonal
体积
262.77
ų
晶胞参数 a
3.1711
Å
晶胞参数 b
9.7819
Å
晶胞参数 c
9.7819
Å
α 角
120.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Hf4Zr6Sc
Hf
4.00 · 36.4%
Zr
6.00 · 54.5%
Sc
1.00 · 9.1%

能量与稳定性

凸包上方能量
0.2166
eV/atom
形成能
0.1913
eV/atom
校正后总能量
-95.3300
eV
原始总能量
-95.3300
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
14.8575
总磁矩
0.0001
μB

其他信息

原型 ID

AB4C6_96_spg187

分解产物

Hf11Sc HfZr2 HfZr4Sc

计算时间

2022-04-08 13:05:58.590306

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: agm003663353).

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 agm003663353
data_agm003663353
_cell_length_a     3.17106
_cell_length_b     9.78189
_cell_length_c     9.78189
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       262.77283
_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 0.50000 0.83286 0.66571 1.00000
  Hf2 Hf 0.50000 0.33429 0.16714 1.00000
  Hf3 Hf 0.50000 0.83286 0.16714 1.00000
  Hf4 Hf 0.00000 0.33333 0.66667 1.00000
  Zr1 Zr 0.00000 0.51840 0.03679 1.00000
  Zr2 Zr 0.50000 0.64472 0.82236 1.00000
  Zr3 Zr 0.00000 0.51840 0.48160 1.00000
  Zr4 Zr 0.00000 0.96321 0.48160 1.00000
  Zr5 Zr 0.50000 0.17764 0.82236 1.00000
  Zr6 Zr 0.50000 0.17764 0.35528 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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