HfTi3S20

Alexandria ALEX

Alex-ID: agm008242546 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

HfTi3S20

Alex-ID

agm008242546

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

568.97

Å³

晶胞参数 a

7.4562

晶胞参数 b

7.4562

晶胞参数 c

22.5308

α 角

89.77

β 角

89.77

γ 角

152.98

组成

元素组成（原子分数）

组成信息

化学式

HfTi3S20

1.00 · 4.2%

3.00 · 12.5%

20.00 · 83.3%

能量与稳定性

凸包上方能量

0.0326

eV/atom

形成能

-1.1529

eV/atom

校正后总能量

-143.8556

原始总能量

-130.5864

电子结构

间接带隙

0.7438

直接带隙

0.9934

费米能级态密度

-0.2501

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C20_2_spg5

分解产物

Ti2S9 HfS3 TiS11

计算时间

2024-04-10 22:35:35.934919

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: agm008242546).

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 agm008242546
data_agm008242546
_cell_length_a     7.45621
_cell_length_b     7.45621
_cell_length_c     22.53078
_cell_angle_alpha  89.76684
_cell_angle_beta   89.76684
_cell_angle_gamma  152.98014
_cell_volume       568.96825
_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 0.31688 0.68312 0.00000 1.00000
  Ti1 Ti 0.32013 0.67987 0.50000 1.00000
  Ti2 Ti 0.67192 0.30920 0.74714 1.00000
  Ti3 Ti 0.69080 0.32808 0.25286 1.00000
  S1 S 0.92256 0.07332 0.95309 1.00000
  S2 S 0.91357 0.07378 0.45407 1.00000
  S3 S 0.07737 0.91631 0.79228 1.00000
  S4 S 0.09795 0.93273 0.29956 1.00000
  S5 S 0.92668 0.07744 0.04691 1.00000
  S6 S 0.92622 0.08643 0.54593 1.00000
  S7 S 0.06727 0.90205 0.70044 1.00000
  S8 S 0.08369 0.92263 0.20772 1.00000
  S9 S 0.28734 0.67831 0.75133 1.00000
  S10 S 0.32169 0.71266 0.24867 1.00000
  S11 S 0.68672 0.31328 0.00000 1.00000
  S12 S 0.69689 0.30311 0.50000 1.00000
  S13 S 0.15241 0.71739 0.90240 1.00000
  S14 S 0.14691 0.70020 0.40744 1.00000
  S15 S 0.85567 0.30332 0.84057 1.00000
  S16 S 0.84768 0.28945 0.34537 1.00000
  S17 S 0.28261 0.84759 0.09760 1.00000
  S18 S 0.29980 0.85309 0.59256 1.00000
  S19 S 0.71055 0.15232 0.65463 1.00000
  S20 S 0.69668 0.14433 0.15943 1.00000

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