Hf3TiS20

Alexandria ALEX

Alex-ID: agm008244999 · 空间群: C2 (#5)

Alexandria Database API

基础信息

化学式

Hf3TiS20

Alex-ID

agm008244999

元素数

位点数

空间群

C2 (#5)

晶系

monoclinic

体积

589.39

Å³

晶胞参数 a

7.5111

晶胞参数 b

7.5111

晶胞参数 c

22.6867

α 角

90.33

β 角

90.33

γ 角

152.57

组成

元素组成（原子分数）

组成信息

化学式

Hf3TiS20

3.00 · 12.5%

1.00 · 4.2%

20.00 · 83.3%

能量与稳定性

凸包上方能量

0.0481

eV/atom

形成能

-1.2081

eV/atom

校正后总能量

-149.2990

原始总能量

-136.0298

电子结构

间接带隙

0.5903

直接带隙

0.7465

费米能级态密度

-0.1748

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C20_2_spg5

分解产物

HfS3 TiS11

计算时间

2024-04-10 22:15:20.627365

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: agm008244999).

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 agm008244999
data_agm008244999
_cell_length_a     7.51115
_cell_length_b     7.51115
_cell_length_c     22.68666
_cell_angle_alpha  90.32744
_cell_angle_beta   90.32744
_cell_angle_gamma  152.57269
_cell_volume       589.38929
_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 0.68271 0.31729 0.50000 1.00000
  Hf2 Hf 0.30199 0.65978 0.75349 1.00000
  Hf3 Hf 0.34022 0.69801 0.24651 1.00000
  Ti1 Ti 0.67488 0.32512 0.00000 1.00000
  S1 S 0.08323 0.92913 0.95441 1.00000
  S2 S 0.07785 0.92359 0.45344 1.00000
  S3 S 0.90397 0.05502 0.80175 1.00000
  S4 S 0.94574 0.08882 0.29137 1.00000
  S5 S 0.07087 0.91677 0.04559 1.00000
  S6 S 0.07641 0.92215 0.54656 1.00000
  S7 S 0.91118 0.05426 0.70863 1.00000
  S8 S 0.94498 0.09603 0.19825 1.00000
  S9 S 0.66597 0.28045 0.74674 1.00000
  S10 S 0.71955 0.33403 0.25326 1.00000
  S11 S 0.29675 0.70325 0.00000 1.00000
  S12 S 0.31093 0.68907 0.50000 1.00000
  S13 S 0.85176 0.30693 0.90907 1.00000
  S14 S 0.84993 0.28551 0.40358 1.00000
  S15 S 0.15124 0.71441 0.84813 1.00000
  S16 S 0.14298 0.69631 0.34306 1.00000
  S17 S 0.69307 0.14824 0.09093 1.00000
  S18 S 0.71449 0.15007 0.59642 1.00000
  S19 S 0.30369 0.85702 0.65694 1.00000
  S20 S 0.28559 0.84876 0.15187 1.00000

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