Hf9Re4As

Alexandria ALEX

Alex-ID: agm005289715 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式

Hf9Re4As

Alex-ID

agm005289715

元素数

位点数

空间群

P6_3/mmc (#194)

晶系

hexagonal

体积

553.65

Å³

晶胞参数 a

8.6097

晶胞参数 b

8.6097

晶胞参数 c

8.6244

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

Hf9Re4As

18.00 · 64.3%

8.00 · 28.6%

2.00 · 7.1%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.4114

eV/atom

校正后总能量

-299.5820

原始总能量

-299.5820

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

19.5945

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C9_2_spg194

分解产物

Hf9Re4As

计算时间

2023-05-11 03:10:06.052063

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: agm005289715).

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 agm005289715
data_agm005289715
_cell_length_a     8.60970
_cell_length_b     8.60970
_cell_length_c     8.62442
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       553.65224
_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 0.80674 0.61349 0.54743 1.00000
  Hf2 Hf 0.80674 0.19326 0.54743 1.00000
  Hf3 Hf 0.38651 0.19326 0.54743 1.00000
  Hf4 Hf 0.19326 0.38651 0.45257 1.00000
  Hf5 Hf 0.19326 0.80674 0.45257 1.00000
  Hf6 Hf 0.61349 0.80674 0.45257 1.00000
  Hf7 Hf 0.19326 0.38651 0.04743 1.00000
  Hf8 Hf 0.19326 0.80674 0.04743 1.00000
  Hf9 Hf 0.61349 0.80674 0.04743 1.00000
  Hf10 Hf 0.80674 0.61349 0.95257 1.00000
  Hf11 Hf 0.80674 0.19326 0.95257 1.00000
  Hf12 Hf 0.38651 0.19326 0.95257 1.00000
  Hf13 Hf 0.45810 0.91619 0.75000 1.00000
  Hf14 Hf 0.45810 0.54190 0.75000 1.00000
  Hf15 Hf 0.08381 0.54190 0.75000 1.00000
  Hf16 Hf 0.54190 0.08381 0.25000 1.00000
  Hf17 Hf 0.54190 0.45810 0.25000 1.00000
  Hf18 Hf 0.91619 0.45810 0.25000 1.00000
  Re1 Re 0.10951 0.21902 0.75000 1.00000
  Re2 Re 0.10951 0.89049 0.75000 1.00000
  Re3 Re 0.78098 0.89049 0.75000 1.00000
  Re4 Re 0.89049 0.78098 0.25000 1.00000
  Re5 Re 0.89049 0.10951 0.25000 1.00000
  Re6 Re 0.21902 0.10951 0.25000 1.00000
  Re7 Re 0.00000 0.00000 0.50000 1.00000
  Re8 Re 0.00000 0.00000 0.00000 1.00000
  As1 As 0.66667 0.33333 0.75000 1.00000
  As2 As 0.33333 0.66667 0.25000 1.00000

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