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Hf4H12F

Alexandria ALEX

Alex-ID: agm099452736 · 空间群: P1 (#1)

基础信息

化学式
Hf4H12F
Alex-ID
agm099452736
元素数
3
位点数
17
空间群
P1 (#1)
晶系
triclinic
体积
139.24
ų
晶胞参数 a
3.3260
Å
晶胞参数 b
6.6742
Å
晶胞参数 c
6.5890
Å
α 角
74.06
°
β 角
87.16
°
γ 角
81.94
°

组成

元素组成(原子分数)
组成信息
化学式
Hf4H12F
Hf
4.00 · 23.5%
H
12.00 · 70.6%
F
1.00 · 5.9%

能量与稳定性

凸包上方能量
0.1332
eV/atom
形成能
-0.5903
eV/atom
校正后总能量
-90.1469
eV
原始总能量
-90.1469
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
2.2321
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C12_676_spg1

分解产物

Hf4H15 HfH2 HfF4

计算时间

2025-04-15 14:25:50

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: agm099452736).

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 agm099452736
data_agm099452736
_cell_length_a     3.32600
_cell_length_b     6.67417
_cell_length_c     6.58896
_cell_angle_alpha  74.06372
_cell_angle_beta   87.16219
_cell_angle_gamma  81.93951
_cell_volume       139.24394
_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 0.97289 0.95847 0.94516 1.00000
  Hf2 Hf 0.87161 0.48284 0.96754 1.00000
  Hf3 Hf 0.07728 0.91782 0.41826 1.00000
  Hf4 Hf 0.40029 0.33045 0.56742 1.00000
  H1 H 0.38540 0.38709 0.09923 1.00000
  H2 H 0.54947 0.75439 0.97866 1.00000
  H3 H 0.50702 0.10507 0.42000 1.00000
  H4 H 0.60621 0.77451 0.50250 1.00000
  H5 H 0.43907 0.96486 0.13483 1.00000
  H6 H 0.15208 0.62289 0.49682 1.00000
  H7 H 0.45139 0.05904 0.77310 1.00000
  H8 H 0.39296 0.48473 0.78325 1.00000
  H9 H 0.92147 0.15435 0.13474 1.00000
  H10 H 0.00801 0.75889 0.21103 1.00000
  H11 H 0.90204 0.29178 0.74645 1.00000
  H12 H 0.00614 0.77729 0.74501 1.00000
  F1 F 0.85666 0.42554 0.32599 1.00000
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