Hf6FeSb3

Alexandria ALEX

Alex-ID: agm003580751 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式

Hf6FeSb3

Alex-ID

agm003580751

元素数

位点数

空间群

P2_1/c (#14)

晶系

monoclinic

体积

454.18

Å³

晶胞参数 a

6.5904

晶胞参数 b

7.4471

晶胞参数 c

9.2674

α 角

90.00

β 角

86.93

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Hf6FeSb3

12.00 · 60.0%

2.00 · 10.0%

6.00 · 30.0%

能量与稳定性

凸包上方能量

0.2640

eV/atom

形成能

-0.2071

eV/atom

校正后总能量

-165.2425

原始总能量

-165.2425

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

14.3051

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C6_272_spg14

分解产物

Hf6FeSb2 HfFe2 HfSb

计算时间

2022-03-29 03:21:53.036643

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: agm003580751).

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 agm003580751
data_agm003580751
_cell_length_a     6.59036
_cell_length_b     7.44707
_cell_length_c     9.26741
_cell_angle_alpha  90.00000
_cell_angle_beta   86.92839
_cell_angle_gamma  90.00000
_cell_volume       454.18058
_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 0.67907 0.15130 0.95718 1.00000
  Hf2 Hf 0.62924 0.20443 0.55450 1.00000
  Hf3 Hf 0.69214 0.44056 0.26402 1.00000
  Hf4 Hf 0.30786 0.55944 0.73598 1.00000
  Hf5 Hf 0.37076 0.79557 0.44550 1.00000
  Hf6 Hf 0.32093 0.84870 0.04282 1.00000
  Hf7 Hf 0.17907 0.34870 0.45718 1.00000
  Hf8 Hf 0.12924 0.29557 0.05450 1.00000
  Hf9 Hf 0.19214 0.05944 0.76402 1.00000
  Hf10 Hf 0.80786 0.94056 0.23598 1.00000
  Hf11 Hf 0.87076 0.70443 0.94550 1.00000
  Hf12 Hf 0.82093 0.65130 0.54282 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.57713 0.87995 0.74548 1.00000
  Sb2 Sb 0.50000 0.50000 0.00000 1.00000
  Sb3 Sb 0.42287 0.12005 0.25452 1.00000
  Sb4 Sb 0.07713 0.62005 0.24548 1.00000
  Sb5 Sb 0.00000 0.00000 0.50000 1.00000
  Sb6 Sb 0.92287 0.37995 0.75452 1.00000

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