Hf8(TiIn)3

Alexandria ALEX

Alex-ID: agm005695657 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式

Hf8(TiIn)3

Alex-ID

agm005695657

元素数

位点数

空间群

Immm (#71)

晶系

orthorhombic

体积

303.57

Å³

晶胞参数 a

5.0176

晶胞参数 b

13.6690

晶胞参数 c

8.5202

α 角

143.34

β 角

107.12

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Hf8(TiIn)3

8.00 · 57.1%

3.00 · 21.4%

能量与稳定性

凸包上方能量

0.2739

eV/atom

形成能

0.1599

eV/atom

校正后总能量

-109.3831

原始总能量

-109.3831

电子结构

间接带隙

0.0000

直接带隙

0.0005

费米能级态密度

16.8123

总磁矩

1.0978

μB

其他信息

原型 ID

A3B3C8_25_spg71

分解产物

HfTi2 Ti3In Hf3In

计算时间

2023-06-29 11:32:01.954898

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: agm005695657).

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

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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 agm005695657
data_agm005695657
_cell_length_a     5.01763
_cell_length_b     13.66898
_cell_length_c     8.52025
_cell_angle_alpha  143.33552
_cell_angle_beta   107.12475
_cell_angle_gamma  90.00000
_cell_volume       303.56779
_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 0.33651 0.11896 0.67302 1.00000
  Hf2 Hf 0.66349 0.88104 0.32698 1.00000
  Hf3 Hf 0.33651 0.55405 0.67302 1.00000
  Hf4 Hf 0.66349 0.44595 0.32698 1.00000
  Hf5 Hf 0.17857 0.77858 0.35714 1.00000
  Hf6 Hf 0.82143 0.22142 0.64286 1.00000
  Hf7 Hf 0.17857 0.57856 0.35714 1.00000
  Hf8 Hf 0.82143 0.42144 0.64286 1.00000
  Ti1 Ti 0.50000 0.00000 0.00000 1.00000
  Ti2 Ti 1.00000 0.80116 1.00000 1.00000
  Ti3 Ti 0.00000 0.19884 0.00000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
  In2 In 0.17196 0.17196 0.34393 1.00000
  In3 In 0.82804 0.82804 0.65607 1.00000

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