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Hf3ZnH3

Alexandria ALEX

Alex-ID: agm003548699 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式
Hf3ZnH3
Alex-ID
agm003548699
元素数
3
位点数
14
空间群
R-3 (#148)
晶系
trigonal
体积
187.24
ų
晶胞参数 a
5.7138
Å
晶胞参数 b
5.7138
Å
晶胞参数 c
7.3985
Å
α 角
67.29
°
β 角
67.29
°
γ 角
60.00
°

组成

元素组成（原子分数）
组成信息
化学式
Hf3ZnH3
Hf
6.00 · 42.9%
Zn
2.00 · 14.3%
H
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.2020
eV/atom
形成能
-0.2404
eV/atom
校正后总能量
-85.0814
eV
原始总能量
-85.0814
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0585
eV
费米能级态密度
8.0971
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_284_spg148

分解产物

Hf3Zn2 Hf4H7 HfZn2

计算时间

2022-03-24 17:36:20.765448

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: agm003548699).

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 agm003548699
data_agm003548699
_cell_length_a     5.71379
_cell_length_b     5.71379
_cell_length_c     7.39853
_cell_angle_alpha  67.28528
_cell_angle_beta   67.28528
_cell_angle_gamma  60.00000
_cell_volume       187.23724
_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 0.22389 0.58343 0.28527 1.00000
  Hf2 Hf 0.90741 0.22389 0.28527 1.00000
  Hf3 Hf 0.58343 0.90741 0.28527 1.00000
  Hf4 Hf 0.41657 0.09259 0.71473 1.00000
  Hf5 Hf 0.09259 0.77611 0.71473 1.00000
  Hf6 Hf 0.77611 0.41657 0.71473 1.00000
  Zn1 Zn 0.33394 0.33394 0.99818 1.00000
  Zn2 Zn 0.66606 0.66606 0.00182 1.00000
  H1 H 0.47697 0.79252 0.59367 1.00000
  H2 H 0.79252 0.13683 0.59367 1.00000
  H3 H 0.13683 0.47697 0.59367 1.00000
  H4 H 0.86317 0.52303 0.40633 1.00000
  H5 H 0.20748 0.86317 0.40633 1.00000
  H6 H 0.52303 0.20748 0.40633 1.00000
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