HfFe2

Alexandria ALEX

Alex-ID: agm005239134 · 空间群: P6_3/mmc (#194)

Alexandria Database API

基础信息

化学式

HfFe2

Alex-ID

agm005239134

元素数

位点数

空间群

P6_3/mmc (#194)

晶系

hexagonal

体积

339.46

Å³

晶胞参数 a

4.9367

晶胞参数 b

4.9367

晶胞参数 c

16.0836

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

HfFe2

8.00 · 33.3%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.0088

eV/atom

形成能

-0.3414

eV/atom

校正后总能量

-223.2237

原始总能量

-223.2237

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

17.1033

总磁矩

24.2455

μB

其他信息

原型 ID

AB2_55_spg194

分解产物

HfFe2

计算时间

2023-05-09 12:48:40.251771

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: agm005239134).

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 agm005239134
data_agm005239134
_cell_length_a     4.93674
_cell_length_b     4.93674
_cell_length_c     16.08363
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       339.46476
_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 0.00000 0.00000 0.40598 1.00000
  Hf2 Hf 0.00000 0.00000 0.59402 1.00000
  Hf3 Hf 0.00000 0.00000 0.90598 1.00000
  Hf4 Hf 0.00000 0.00000 0.09402 1.00000
  Hf5 Hf 0.33333 0.66667 0.65635 1.00000
  Hf6 Hf 0.66667 0.33333 0.34365 1.00000
  Hf7 Hf 0.66667 0.33333 0.15635 1.00000
  Hf8 Hf 0.33333 0.66667 0.84365 1.00000
  Fe1 Fe 0.33333 0.66667 0.37440 1.00000
  Fe2 Fe 0.66667 0.33333 0.62560 1.00000
  Fe3 Fe 0.66667 0.33333 0.87440 1.00000
  Fe4 Fe 0.33333 0.66667 0.12560 1.00000
  Fe5 Fe 0.50000 0.50000 0.50000 1.00000
  Fe6 Fe 0.50000 0.00000 0.50000 1.00000
  Fe7 Fe 0.00000 0.50000 0.50000 1.00000
  Fe8 Fe 0.50000 0.50000 0.00000 1.00000
  Fe9 Fe 0.50000 0.00000 0.00000 1.00000
  Fe10 Fe 0.00000 0.50000 0.00000 1.00000
  Fe11 Fe 0.16454 0.83546 0.25000 1.00000
  Fe12 Fe 0.16454 0.32908 0.25000 1.00000
  Fe13 Fe 0.67092 0.83546 0.25000 1.00000
  Fe14 Fe 0.83546 0.16454 0.75000 1.00000
  Fe15 Fe 0.83546 0.67092 0.75000 1.00000
  Fe16 Fe 0.32908 0.16454 0.75000 1.00000

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