HfCu2NiH8

Alexandria ALEX

Alex-ID: agm007304564 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

HfCu2NiH8

Alex-ID

agm007304564

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

86.32

Å³

晶胞参数 a

3.8974

晶胞参数 b

4.3583

晶胞参数 c

5.6046

α 角

87.70

β 角

92.36

γ 角

65.40

组成

元素组成（原子分数）

组成信息

化学式

HfCu2NiH8

1.00 · 8.3%

2.00 · 16.7%

1.00 · 8.3%

8.00 · 66.7%

能量与稳定性

凸包上方能量

0.1786

eV/atom

形成能

-0.0394

eV/atom

校正后总能量

-50.4473

原始总能量

-50.4473

电子结构

间接带隙

0.0000

直接带隙

0.0657

费米能级态密度

2.1877

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_0_spg164

分解产物

CuH4 HfNiH3 Cu

计算时间

2024-08-08 00:35:40.010716

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: agm007304564).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm007304564
data_agm007304564
_cell_length_a     3.89738
_cell_length_b     4.35828
_cell_length_c     5.60463
_cell_angle_alpha  87.70368
_cell_angle_beta   92.36096
_cell_angle_gamma  65.40399
_cell_volume       86.31649
_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 0.00000 0.00000 0.50000 1.00000
  Cu1 Cu 0.70268 0.61991 0.79486 1.00000
  Cu2 Cu 0.29732 0.38009 0.20514 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  H1 H 0.91748 0.75820 0.19794 1.00000
  H2 H 0.75794 0.30806 0.18105 1.00000
  H3 H 0.32752 0.96295 0.19668 1.00000
  H4 H 0.08252 0.24180 0.80206 1.00000
  H5 H 0.24206 0.69194 0.81895 1.00000
  H6 H 0.67248 0.03705 0.80332 1.00000
  H7 H 0.63627 0.71600 0.50376 1.00000
  H8 H 0.36373 0.28400 0.49624 1.00000

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