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HfZnH4

Alexandria ALEX

Alex-ID: agm007365053 · 空间群: Cmcm (#63)

基础信息

化学式
HfZnH4
Alex-ID
agm007365053
元素数
3
位点数
12
空间群
Cmcm (#63)
晶系
orthorhombic
体积
119.05
ų
晶胞参数 a
10.0498
Å
晶胞参数 b
10.0498
Å
晶胞参数 c
3.6797
Å
α 角
90.00
°
β 角
90.00
°
γ 角
161.32
°

组成

元素组成(原子分数)
组成信息
化学式
HfZnH4
Hf
2.00 · 16.7%
Zn
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1241
eV/atom
形成能
-0.2091
eV/atom
校正后总能量
-50.8900
eV
原始总能量
-50.8900
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1254
eV
费米能级态密度
1.8142
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_4499_spg63

分解产物

ZnH2 Hf4H15 Zn

计算时间

2024-10-22 07:57:35.150456

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: agm007365053).

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 agm007365053
data_agm007365053
_cell_length_a     10.04975
_cell_length_b     10.04975
_cell_length_c     3.67967
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  161.31701
_cell_volume       119.04736
_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 0.31064 0.68936 0.83193 1.00000
  Hf2 Hf 0.68936 0.31064 0.33193 1.00000
  Zn1 Zn 0.04186 0.95814 0.34355 1.00000
  Zn2 Zn 0.95814 0.04186 0.84355 1.00000
  H1 H 0.22096 0.77904 0.07174 1.00000
  H2 H 0.77904 0.22096 0.57174 1.00000
  H3 H 0.22049 0.77951 0.59371 1.00000
  H4 H 0.77951 0.22049 0.09371 1.00000
  H5 H 0.35115 0.64885 0.33147 1.00000
  H6 H 0.64885 0.35115 0.83147 1.00000
  H7 H 0.87052 0.12948 0.82859 1.00000
  H8 H 0.12948 0.87052 0.32859 1.00000
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