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HfAl(CuH4)2

Alexandria ALEX

Alex-ID: agm007304535 · 空间群: P2/m (#10)

基础信息

化学式
HfAl(CuH4)2
Alex-ID
agm007304535
元素数
4
位点数
12
空间群
P2/m (#10)
晶系
monoclinic
体积
100.13
ų
晶胞参数 a
2.9157
Å
晶胞参数 b
5.1885
Å
晶胞参数 c
6.8351
Å
α 角
75.54
°
β 角
89.97
°
γ 角
90.06
°

组成

元素组成(原子分数)
组成信息
化学式
HfAl(CuH4)2
Hf
1.00 · 8.3%
Al
1.00 · 8.3%
Cu
2.00 · 16.7%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2082
eV/atom
形成能
-0.0098
eV/atom
校正后总能量
-48.0545
eV
原始总能量
-48.0545
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
3.4576
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_853_spg12

分解产物

AlCu3 AlH9 Hf4H15 CuH4

计算时间

2024-08-07 23:32:33.817573

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: agm007304535).

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 agm007304535
data_agm007304535
_cell_length_a     2.91571
_cell_length_b     5.18847
_cell_length_c     6.83511
_cell_angle_alpha  75.53793
_cell_angle_beta   89.96969
_cell_angle_gamma  90.06140
_cell_volume       100.12558
_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 0.50000 0.00000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.00023 0.46098 0.68273 1.00000
  Cu2 Cu 0.99977 0.53902 0.31727 1.00000
  H1 H 0.00066 0.22677 0.31257 1.00000
  H2 H 0.99826 0.66512 0.07168 1.00000
  H3 H 0.50017 0.04340 0.15978 1.00000
  H4 H 0.99934 0.77323 0.68743 1.00000
  H5 H 0.00174 0.33488 0.92832 1.00000
  H6 H 0.49983 0.95660 0.84022 1.00000
  H7 H 0.99984 0.16489 0.63506 1.00000
  H8 H 0.00016 0.83511 0.36494 1.00000
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