Hf(FeSi)6

Alexandria ALEX

Alex-ID: agm024792076 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Hf(FeSi)6

Alex-ID

agm024792076

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

477.67

Å³

晶胞参数 a

13.4569

晶胞参数 b

13.4569

晶胞参数 c

13.4569

α 角

159.08

β 角

146.65

γ 角

39.70

组成

元素组成（原子分数）

组成信息

化学式

Hf(FeSi)6

3.00 · 7.7%

18.00 · 46.2%

能量与稳定性

凸包上方能量

0.0873

eV/atom

形成能

-0.4828

eV/atom

校正后总能量

-298.6309

原始总能量

-298.6309

电子结构

间接带隙

0.0000

直接带隙

0.0045

费米能级态密度

31.0263

总磁矩

21.3247

μB

其他信息

原型 ID

AB6C6_11_spg71

分解产物

HfFeSi FeSi

计算时间

2024-09-13 13:03:58.556494

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: agm024792076).

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 agm024792076
data_agm024792076
_cell_length_a     13.45686
_cell_length_b     13.45686
_cell_length_c     13.45686
_cell_angle_alpha  159.07863
_cell_angle_beta   146.64769
_cell_angle_gamma  39.70201
_cell_volume       477.67470
_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 0.66840 0.16840 0.50000 1.00000
  Hf2 Hf 0.33160 0.83160 0.50000 1.00000
  Hf3 Hf 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.25046 0.00000 0.25046 1.00000
  Fe2 Fe 0.74954 0.00000 0.74954 1.00000
  Fe3 Fe 0.50000 0.00000 0.00000 1.00000
  Fe4 Fe 0.00000 0.00000 0.50000 1.00000
  Fe5 Fe 0.00000 0.50000 0.00000 1.00000
  Fe6 Fe 0.50000 0.50000 0.50000 1.00000
  Fe7 Fe 0.58307 0.33329 0.24978 1.00000
  Fe8 Fe 0.91649 0.66671 0.24978 1.00000
  Fe9 Fe 0.08351 0.33329 0.75022 1.00000
  Fe10 Fe 0.41693 0.66671 0.75022 1.00000
  Fe11 Fe 0.33379 0.83293 0.00018 1.00000
  Fe12 Fe 0.16725 0.16707 0.50086 1.00000
  Fe13 Fe 0.83275 0.33361 0.99982 1.00000
  Fe14 Fe 0.66621 0.66639 0.49914 1.00000
  Fe15 Fe 0.66621 0.16707 0.99982 1.00000
  Fe16 Fe 0.83275 0.83293 0.49914 1.00000
  Fe17 Fe 0.16725 0.66639 0.00018 1.00000
  Fe18 Fe 0.33379 0.33361 0.50086 1.00000
  Si1 Si 0.55603 0.05603 0.50000 1.00000
  Si2 Si 0.44397 0.94397 0.50000 1.00000
  Si3 Si 0.05574 0.05574 0.00000 1.00000
  Si4 Si 0.94426 0.94426 0.00000 1.00000
  Si5 Si 0.61176 0.61176 0.00000 1.00000
  Si6 Si 0.38824 0.38824 0.00000 1.00000
  Si7 Si 0.11058 0.61058 0.50000 1.00000
  Si8 Si 0.88942 0.38942 0.50000 1.00000
  Si9 Si 0.72402 0.72402 0.00000 1.00000
  Si10 Si 0.27598 0.27598 0.00000 1.00000
  Si11 Si 0.21989 0.71989 0.50000 1.00000
  Si12 Si 0.78011 0.28011 0.50000 1.00000
  Si13 Si 0.15375 0.50000 0.65375 1.00000
  Si14 Si 0.84625 0.50000 0.34625 1.00000
  Si15 Si 0.31998 0.16628 0.15370 1.00000
  Si16 Si 0.98741 0.83372 0.15370 1.00000
  Si17 Si 0.01259 0.16628 0.84630 1.00000
  Si18 Si 0.68002 0.83372 0.84630 1.00000

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