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Hf2ScH4

Alexandria ALEX

Alex-ID: agm003458909 · 空间群: Fd-3m (#227)

基础信息

化学式
Hf2ScH4
Alex-ID
agm003458909
元素数
3
位点数
14
空间群
Fd-3m (#227)
晶系
cubic
体积
160.29
ų
晶胞参数 a
6.0987
Å
晶胞参数 b
6.0988
Å
晶胞参数 c
6.0957
Å
α 角
120.00
°
β 角
120.00
°
γ 角
90.02
°

组成

元素组成(原子分数)
组成信息
化学式
Hf2ScH4
Hf
4.00 · 28.6%
Sc
2.00 · 14.3%
H
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1585
eV/atom
形成能
-0.4435
eV/atom
校正后总能量
-84.6043
eV
原始总能量
-84.6043
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0155
eV
费米能级态密度
10.8113
总磁矩
1.8886
μB

其他信息

原型 ID

AB2C4_6_spg74

分解产物

HfScH4 Hf

计算时间

2022-02-17 17:06:39.501346

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: agm003458909).

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 agm003458909
data_agm003458909
_cell_length_a     6.09868
_cell_length_b     6.09877
_cell_length_c     6.09573
_cell_angle_alpha  119.99955
_cell_angle_beta   120.00339
_cell_angle_gamma  90.01727
_cell_volume       160.28923
_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 0.62500 0.37500 0.75000 1.00000
  Hf2 Hf 0.62501 0.87501 0.25001 1.00000
  Hf3 Hf 0.62500 0.37500 0.25000 1.00000
  Hf4 Hf 0.12498 0.37499 0.74999 1.00000
  Sc1 Sc 0.24951 0.75037 0.50000 1.00000
  Sc2 Sc 0.00050 0.99963 1.00000 1.00000
  H1 H 0.85953 0.14005 0.27990 1.00000
  H2 H 0.39046 0.60994 0.22009 1.00000
  H3 H 0.85990 0.57940 0.71976 1.00000
  H4 H 0.85985 0.14047 0.72003 1.00000
  H5 H 0.42068 0.14007 0.28032 1.00000
  H6 H 0.39010 0.17061 0.78025 1.00000
  H7 H 0.39015 0.60954 0.77997 1.00000
  H8 H 0.82933 0.60993 0.21969 1.00000
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