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Hf2AgH7

Alexandria ALEX

Alex-ID: agm006200434 · 空间群: Cm (#8)

基础信息

化学式
Hf2AgH7
Alex-ID
agm006200434
元素数
3
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
96.58
ų
晶胞参数 a
3.9787
Å
晶胞参数 b
5.7465
Å
晶胞参数 c
5.1440
Å
α 角
113.89
°
β 角
67.21
°
γ 角
110.31
°

组成

元素组成(原子分数)
组成信息
化学式
Hf2AgH7
H
7.00 · 70.0%
Hf
2.00 · 20.0%
Ag
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1339
eV/atom
形成能
-0.2548
eV/atom
校正后总能量
-47.9847
eV
原始总能量
-47.9847
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0901
eV
费米能级态密度
1.2028
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_875_spg8

分解产物

Hf4H15 HfH2 Ag

计算时间

2024-02-07 02:47:49

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: agm006200434).

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 agm006200434
data_agm006200434
_cell_length_a     3.97872
_cell_length_b     5.74652
_cell_length_c     5.14401
_cell_angle_alpha  113.89194
_cell_angle_beta   67.20574
_cell_angle_gamma  110.31494
_cell_volume       96.57681
_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
  H1 H 0.03291 0.72373 0.24552 1.00000
  H2 H 0.70309 0.95675 0.13714 1.00000
  H3 H 0.47413 0.62864 0.80588 1.00000
  H4 H 0.27991 0.27641 0.30467 1.00000
  H5 H 0.43522 0.82614 0.54632 1.00000
  H6 H 0.51443 0.24653 0.80399 1.00000
  H7 H 0.93617 0.62798 0.80562 1.00000
  Hf1 Hf 0.27825 0.93871 0.96825 1.00000
  Hf2 Hf 0.51805 0.59101 0.14268 1.00000
  Ag1 Ag 0.06024 0.24149 0.70809 1.00000
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