Ho3TiS20

Alexandria ALEX

Alex-ID: agm008244334 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Ho3TiS20

Alex-ID

agm008244334

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

667.81

Å³

晶胞参数 a

3.7557

晶胞参数 b

8.3097

晶胞参数 c

22.1767

α 角

92.55

β 角

95.09

γ 角

75.69

组成

元素组成（原子分数）

组成信息

化学式

Ho3TiS20

3.00 · 12.5%

1.00 · 4.2%

20.00 · 83.3%

能量与稳定性

凸包上方能量

0.0949

eV/atom

形成能

-1.1992

eV/atom

校正后总能量

-132.9594

原始总能量

-119.6902

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

8.8850

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C20_8_spg1

分解产物

Ti2S9 Ho10S19 HoS10

计算时间

2025-02-01 20:19:57

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: agm008244334).

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 agm008244334
data_agm008244334
_cell_length_a     3.75565
_cell_length_b     8.30973
_cell_length_c     22.17671
_cell_angle_alpha  92.55186
_cell_angle_beta   95.08817
_cell_angle_gamma  75.69245
_cell_volume       667.80890
_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
  Ho1 Ho 0.25503 0.43660 0.50103 1.00000
  Ho2 Ho 0.87274 0.64064 0.77236 1.00000
  Ho3 Ho 0.53132 0.67963 0.23238 1.00000
  Ti1 Ti 0.24655 0.26839 0.99465 1.00000
  S1 S 0.86062 0.07694 0.95372 1.00000
  S2 S 0.84146 0.22997 0.45543 1.00000
  S3 S 0.33250 0.78642 0.84381 1.00000
  S4 S 0.93418 0.89256 0.26998 1.00000
  S5 S 0.82979 0.11466 0.04590 1.00000
  S6 S 0.88740 0.24164 0.55029 1.00000
  S7 S 0.23771 0.87469 0.75525 1.00000
  S8 S 0.90611 0.85428 0.17490 1.00000
  S9 S 0.49595 0.38255 0.75405 1.00000
  S10 S 0.18313 0.41326 0.23667 1.00000
  S11 S 0.51356 0.49148 0.96946 1.00000
  S12 S 0.60750 0.70188 0.49401 1.00000
  S13 S 0.22601 0.39979 0.89429 1.00000
  S14 S 0.54881 0.76511 0.40455 1.00000
  S15 S 0.55449 0.24973 0.83286 1.00000
  S16 S 0.65727 0.56020 0.35160 1.00000
  S17 S 0.16891 0.45395 0.08699 1.00000
  S18 S 0.80219 0.67487 0.64602 1.00000
  S19 S 0.27946 0.52183 0.62464 1.00000
  S20 S 0.22729 0.28896 0.15518 1.00000

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