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HoS4

Alexandria ALEX

Alex-ID: agm070448482 · 空间群: P-1 (#2)

基础信息

化学式
HoS4
Alex-ID
agm070448482
元素数
2
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
609.23
ų
晶胞参数 a
3.9563
Å
晶胞参数 b
6.6817
Å
晶胞参数 c
23.0554
Å
α 角
89.18
°
β 角
89.88
°
γ 角
88.61
°

组成

元素组成(原子分数)
组成信息
化学式
HoS4
Ho
4.00 · 20.0%
S
16.00 · 80.0%

能量与稳定性

凸包上方能量
0.1551
eV/atom
形成能
-1.3499
eV/atom
校正后总能量
-111.3512
eV
原始总能量
-100.7359
eV

电子结构

间接带隙
0.3179
eV
直接带隙
0.4401
eV
费米能级态密度
0.4808
总磁矩
3.9896
μB

其他信息

原型 ID

AB4_2349_spg2

分解产物

Ho10S19 HoS10

计算时间

2025-01-01 10:29:02

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: agm070448482).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm070448482
data_agm070448482
_cell_length_a     3.95631
_cell_length_b     6.68174
_cell_length_c     23.05540
_cell_angle_alpha  89.18206
_cell_angle_beta   89.87529
_cell_angle_gamma  88.61226
_cell_volume       609.22898
_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 0.68704 0.45099 0.32490 1.00000
  Ho2 Ho 0.31296 0.54901 0.67510 1.00000
  Ho3 Ho 0.18870 0.95817 0.17555 1.00000
  Ho4 Ho 0.81130 0.04183 0.82445 1.00000
  S1 S 0.71825 0.72391 0.12521 1.00000
  S2 S 0.28175 0.27609 0.87479 1.00000
  S3 S 0.21668 0.21143 0.37535 1.00000
  S4 S 0.78332 0.78857 0.62465 1.00000
  S5 S 0.33020 0.75061 0.83456 1.00000
  S6 S 0.68856 0.11088 0.24784 1.00000
  S7 S 0.87930 0.94532 0.07105 1.00000
  S8 S 0.62092 0.57379 0.57035 1.00000
  S9 S 0.81135 0.38913 0.74741 1.00000
  S10 S 0.37908 0.42621 0.42965 1.00000
  S11 S 0.83188 0.25928 0.66490 1.00000
  S12 S 0.12070 0.05468 0.92895 1.00000
  S13 S 0.31144 0.88912 0.75216 1.00000
  S14 S 0.16812 0.74072 0.33510 1.00000
  S15 S 0.18865 0.61087 0.25259 1.00000
  S16 S 0.66980 0.24939 0.16544 1.00000
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