Hf3Ti9Si10

Alexandria ALEX

Alex-ID: agm008110012 · 空间群: Cm (#8)

Alexandria Database API

基础信息

化学式

Hf3Ti9Si10

Alex-ID

agm008110012

元素数

位点数

空间群

Cm (#8)

晶系

monoclinic

体积

343.23

Å³

晶胞参数 a

9.6269

晶胞参数 b

9.6269

晶胞参数 c

7.9330

α 角

65.62

β 角

114.38

γ 角

148.89

组成

元素组成（原子分数）

组成信息

化学式

Hf3Ti9Si10

3.00 · 13.6%

9.00 · 40.9%

10.00 · 45.5%

能量与稳定性

凸包上方能量

0.0480

eV/atom

形成能

-0.7918

eV/atom

校正后总能量

-172.5638

原始总能量

-172.5638

电子结构

间接带隙

0.0000

直接带隙

0.0114

费米能级态密度

19.7948

总磁矩

-0.0001

μB

其他信息

原型 ID

A3B9C10_2_spg8

分解产物

Hf2Ti3Si4 TiSi Ti5Si4

计算时间

2025-02-06 14:01:23

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: agm008110012).

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 agm008110012
data_agm008110012
_cell_length_a     9.62685
_cell_length_b     9.62685
_cell_length_c     7.93301
_cell_angle_alpha  65.62437
_cell_angle_beta   114.37563
_cell_angle_gamma  148.89098
_cell_volume       343.23227
_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 0.14062 0.85938 0.02075 1.00000
  Hf2 Hf 0.35923 0.64077 0.74192 1.00000
  Hf3 Hf 0.64084 0.35916 0.26047 1.00000
  Ti1 Ti 0.06041 0.43978 0.31129 1.00000
  Ti2 Ti 0.43985 0.05975 0.69079 1.00000
  Ti3 Ti 0.94025 0.56015 0.69079 1.00000
  Ti4 Ti 0.56022 0.93959 0.31129 1.00000
  Ti5 Ti 0.56237 0.43763 0.80736 1.00000
  Ti6 Ti 0.43737 0.56263 0.19175 1.00000
  Ti7 Ti 0.06210 0.93790 0.31766 1.00000
  Ti8 Ti 0.93767 0.06233 0.68093 1.00000
  Ti9 Ti 0.85989 0.14011 0.97927 1.00000
  Si1 Si 0.93492 0.06508 0.34654 1.00000
  Si2 Si 0.06332 0.93668 0.64467 1.00000
  Si3 Si 0.43651 0.56349 0.51898 1.00000
  Si4 Si 0.56349 0.43651 0.48109 1.00000
  Si5 Si 0.75130 0.75372 0.99945 1.00000
  Si6 Si 0.24628 0.24870 0.99945 1.00000
  Si7 Si 0.71336 0.28664 0.00889 1.00000
  Si8 Si 0.28867 0.71133 0.99171 1.00000
  Si9 Si 0.21150 0.78850 0.41473 1.00000
  Si10 Si 0.78944 0.21056 0.59063 1.00000

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