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Hf4HPb

Alexandria ALEX

Alex-ID: agm003735697 · 空间群: C2/c (#15)

基础信息

化学式
Hf4HPb
Alex-ID
agm003735697
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
246.58
ų
晶胞参数 a
5.6798
Å
晶胞参数 b
6.4421
Å
晶胞参数 c
7.9047
Å
α 角
111.81
°
β 角
108.57
°
γ 角
95.74
°

组成

元素组成(原子分数)
组成信息
化学式
Hf4HPb
Hf
8.00 · 66.7%
H
2.00 · 16.7%
Pb
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1851
eV/atom
形成能
0.0046
eV/atom
校正后总能量
-93.4685
eV
原始总能量
-93.4685
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0461
eV
费米能级态密度
5.4671
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1708_spg15

分解产物

Hf8Pb HfH Hf2Pb

计算时间

2022-04-18 13:56:42.019107

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: agm003735697).

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 agm003735697
data_agm003735697
_cell_length_a     5.67984
_cell_length_b     6.44207
_cell_length_c     7.90474
_cell_angle_alpha  111.81121
_cell_angle_beta   108.57309
_cell_angle_gamma  95.73996
_cell_volume       246.58364
_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 0.04370 0.13836 0.88606 1.00000
  Hf2 Hf 0.79082 0.64205 0.56212 1.00000
  Hf3 Hf 0.34235 0.74769 0.88606 1.00000
  Hf4 Hf 0.27130 0.92007 0.56212 1.00000
  Hf5 Hf 0.72870 0.07993 0.43788 1.00000
  Hf6 Hf 0.65765 0.25231 0.11394 1.00000
  Hf7 Hf 0.20918 0.35795 0.43788 1.00000
  Hf8 Hf 0.95630 0.86164 0.11394 1.00000
  H1 H 0.11356 0.86356 0.72713 1.00000
  H2 H 0.88644 0.13644 0.27287 1.00000
  Pb1 Pb 0.35405 0.60405 0.20809 1.00000
  Pb2 Pb 0.64595 0.39595 0.79191 1.00000
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