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HfNi2H7

Alexandria ALEX

Alex-ID: agm006199737 · 空间群: C2/m (#12)

基础信息

化学式
HfNi2H7
Alex-ID
agm006199737
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
80.66
ų
晶胞参数 a
4.7205
Å
晶胞参数 b
3.4395
Å
晶胞参数 c
6.3272
Å
α 角
89.97
°
β 角
60.01
°
γ 角
68.54
°

组成

元素组成(原子分数)
组成信息
化学式
HfNi2H7
Ni
2.00 · 20.0%
Hf
1.00 · 10.0%
H
7.00 · 70.0%

能量与稳定性

凸包上方能量
0.1243
eV/atom
形成能
-0.1538
eV/atom
校正后总能量
-45.7377
eV
原始总能量
-45.7377
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
1.1739
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_796_spg12

分解产物

NiH4 HfNiH3

计算时间

2023-11-24 04:18:30

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: agm006199737).

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 agm006199737
data_agm006199737
_cell_length_a     4.72045
_cell_length_b     3.43946
_cell_length_c     6.32717
_cell_angle_alpha  89.97214
_cell_angle_beta   60.01204
_cell_angle_gamma  68.53905
_cell_volume       80.65853
_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
  Ni1 Ni 0.66461 0.64281 0.80622 1.00000
  Ni2 Ni 0.23536 0.35716 0.19386 1.00000
  Hf1 Hf 0.94993 0.00006 0.00002 1.00000
  H1 H 0.94967 0.50013 0.49999 1.00000
  H2 H 0.29729 0.82623 0.14809 1.00000
  H3 H 0.46473 0.24225 0.31751 1.00000
  H4 H 0.43539 0.75770 0.68254 1.00000
  H5 H 0.86285 0.54377 0.21118 1.00000
  H6 H 0.03720 0.45628 0.78882 1.00000
  H7 H 0.60298 0.17362 0.85177 1.00000
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