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Hf5(ScH6)2

Alexandria ALEX

Alex-ID: agm003370133 · 空间群: C2/m (#12)

基础信息

化学式
Hf5(ScH6)2
Alex-ID
agm003370133
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
184.95
ų
晶胞参数 a
5.9357
Å
晶胞参数 b
6.3673
Å
晶胞参数 c
6.3105
Å
α 角
115.21
°
β 角
90.00
°
γ 角
117.78
°

组成

元素组成(原子分数)
组成信息
化学式
Hf5(ScH6)2
Hf
5.00 · 26.3%
Sc
2.00 · 10.5%
H
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.2590
eV/atom
形成能
-0.3749
eV/atom
校正后总能量
-108.4294
eV
原始总能量
-108.4294
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0122
eV
费米能级态密度
6.4105
总磁矩
0.0000
μB

其他信息

原型 ID

A2B5C12_155_spg12

分解产物

Hf2H3 HfScH4 HfH

计算时间

2022-02-06 21:27:26.214733

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: agm003370133).

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 agm003370133
data_agm003370133
_cell_length_a     5.93575
_cell_length_b     6.36728
_cell_length_c     6.31048
_cell_angle_alpha  115.20744
_cell_angle_beta   90.00000
_cell_angle_gamma  117.78231
_cell_volume       184.95057
_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 0.27358 0.54715 0.58758 1.00000
  Hf2 Hf 0.28378 0.56756 0.11775 1.00000
  Hf3 Hf 0.00000 0.00000 0.50000 1.00000
  Hf4 Hf 0.71622 0.43244 0.88225 1.00000
  Hf5 Hf 0.72642 0.45285 0.41242 1.00000
  Sc1 Sc 0.76055 0.00000 0.00000 1.00000
  Sc2 Sc 0.23945 1.00000 1.00000 1.00000
  H1 H 0.92037 0.84075 0.12144 1.00000
  H2 H 0.10504 0.61296 0.89309 1.00000
  H3 H 0.50792 0.61296 0.89309 1.00000
  H4 H 0.13792 0.71484 0.43339 1.00000
  H5 H 0.57693 0.71484 0.43339 1.00000
  H6 H 0.49875 0.99750 0.78342 1.00000
  H7 H 0.50125 0.00250 0.21658 1.00000
  H8 H 0.86208 0.28516 0.56661 1.00000
  H9 H 0.42307 0.28516 0.56661 1.00000
  H10 H 0.89496 0.38704 0.10691 1.00000
  H11 H 0.49208 0.38704 0.10691 1.00000
  H12 H 0.07963 0.15925 0.87856 1.00000
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