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HfAl2HgH8

Alexandria ALEX

Alex-ID: agm007479554 · 空间群: P1 (#1)

基础信息

化学式
HfAl2HgH8
Alex-ID
agm007479554
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
141.65
ų
晶胞参数 a
3.9502
Å
晶胞参数 b
4.5732
Å
晶胞参数 c
8.3387
Å
α 角
101.70
°
β 角
86.41
°
γ 角
106.20
°

组成

元素组成(原子分数)
组成信息
化学式
HfAl2HgH8
Hf
1.00 · 8.3%
Al
2.00 · 16.7%
Hg
1.00 · 8.3%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.1328
eV/atom
形成能
-0.0911
eV/atom
校正后总能量
-44.8161
eV
原始总能量
-44.8161
eV

电子结构

间接带隙
0.7952
eV
直接带隙
1.3854
eV
费米能级态密度
-0.0141
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_2102_spg12

分解产物

HfAl3 Hf4H15 AlH3 Hg

计算时间

2025-05-27 06:32:20

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: agm007479554).

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 agm007479554
data_agm007479554
_cell_length_a     3.95017
_cell_length_b     4.57323
_cell_length_c     8.33870
_cell_angle_alpha  101.70084
_cell_angle_beta   86.40829
_cell_angle_gamma  106.19688
_cell_volume       141.65109
_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 0.55827 0.51266 0.50820 1.00000
  Al1 Al 0.29460 0.05227 0.72095 1.00000
  Al2 Al 0.67252 0.95283 0.28216 1.00000
  Hg1 Hg 0.96883 0.98130 0.99704 1.00000
  H1 H 0.88020 0.69711 0.34735 1.00000
  H2 H 0.54586 0.45042 0.73894 1.00000
  H3 H 0.24351 0.11945 0.53146 1.00000
  H4 H 0.34617 0.70638 0.37074 1.00000
  H5 H 0.07053 0.63875 0.60061 1.00000
  H6 H 0.86292 0.24208 0.43990 1.00000
  H7 H 0.66190 0.92825 0.66084 1.00000
  H8 H 0.39467 0.21850 0.30181 1.00000
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