Hf6ZnGa3

Alexandria ALEX

Alex-ID: agm003576261 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Hf6ZnGa3

Alex-ID

agm003576261

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

410.87

Å³

晶胞参数 a

5.6854

晶胞参数 b

7.7496

晶胞参数 c

9.3414

α 角

89.41

β 角

90.10

γ 角

93.33

组成

元素组成（原子分数）

组成信息

化学式

Hf6ZnGa3

12.00 · 60.0%

2.00 · 10.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.2539

eV/atom

形成能

-0.1416

eV/atom

校正后总能量

-143.0054

原始总能量

-143.0054

电子结构

间接带隙

0.0000

直接带隙

0.0200

费米能级态密度

13.5077

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_308_spg14

分解产物

Hf3Zn2 Hf5Ga3 HfZn2

计算时间

2022-04-02 22:05:42.717971

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: agm003576261).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm003576261
data_agm003576261
_cell_length_a     5.68541
_cell_length_b     7.74963
_cell_length_c     9.34143
_cell_angle_alpha  89.41380
_cell_angle_beta   90.10453
_cell_angle_gamma  93.32548
_cell_volume       410.86725
_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 0.60674 0.17478 0.94680 1.00000
  Hf2 Hf 0.60940 0.17441 0.54873 1.00000
  Hf3 Hf 0.66324 0.41009 0.25141 1.00000
  Hf4 Hf 0.33676 0.58991 0.74859 1.00000
  Hf5 Hf 0.39060 0.82559 0.45127 1.00000
  Hf6 Hf 0.39326 0.82522 0.05320 1.00000
  Hf7 Hf 0.09340 0.33495 0.42973 1.00000
  Hf8 Hf 0.09103 0.33494 0.07062 1.00000
  Hf9 Hf 0.20033 0.98618 0.75151 1.00000
  Hf10 Hf 0.79967 0.01382 0.24849 1.00000
  Hf11 Hf 0.90897 0.66506 0.92938 1.00000
  Hf12 Hf 0.90660 0.66505 0.57027 1.00000
  Zn1 Zn 0.50000 0.50000 0.50000 1.00000
  Zn2 Zn 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.66332 0.89325 0.75023 1.00000
  Ga2 Ga 0.50000 0.50000 0.00000 1.00000
  Ga3 Ga 0.33668 0.10675 0.24977 1.00000
  Ga4 Ga 0.06893 0.64400 0.25031 1.00000
  Ga5 Ga 0.00000 0.00000 0.50000 1.00000
  Ga6 Ga 0.93107 0.35600 0.74969 1.00000

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