Hf4TiH10

Alexandria ALEX

Alex-ID: agm005994250 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

Hf4TiH10

Alex-ID

agm005994250

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

125.22

Å³

晶胞参数 a

4.3066

晶胞参数 b

5.8064

晶胞参数 c

5.8064

α 角

82.09

β 角

68.23

γ 角

68.23

组成

元素组成（原子分数）

组成信息

化学式

Hf4TiH10

4.00 · 26.7%

1.00 · 6.7%

10.00 · 66.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.5823

eV/atom

校正后总能量

-88.8402

原始总能量

-88.8402

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.0423

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C10_7_spg87

分解产物

Hf4TiH10

计算时间

2023-07-10 05:25:53.574421

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: agm005994250).

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 agm005994250
data_agm005994250
_cell_length_a     4.30662
_cell_length_b     5.80638
_cell_length_c     5.80638
_cell_angle_alpha  82.09494
_cell_angle_beta   68.23176
_cell_angle_gamma  68.23176
_cell_volume       125.22481
_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 0.39914 0.80313 0.39859 1.00000
  Hf2 Hf 0.79773 0.60141 0.80313 1.00000
  Hf3 Hf 0.20227 0.39859 0.19687 1.00000
  Hf4 Hf 0.60086 0.19687 0.60141 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  H1 H 0.25000 0.50000 0.50000 1.00000
  H2 H 0.65984 0.29124 0.90195 1.00000
  H3 H 0.04892 0.09805 0.29124 1.00000
  H4 H 0.43821 0.90195 0.70876 1.00000
  H5 H 0.85303 0.70876 0.09805 1.00000
  H6 H 0.34016 0.70876 0.09805 1.00000
  H7 H 0.75000 0.50000 0.50000 1.00000
  H8 H 0.14697 0.29124 0.90195 1.00000
  H9 H 0.56179 0.09805 0.29124 1.00000
  H10 H 0.95108 0.90195 0.70876 1.00000

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