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HoS11

Alexandria ALEX

Alex-ID: agm068044969 · 空间群: P1 (#1)

基础信息

化学式
HoS11
Alex-ID
agm068044969
元素数
2
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
352.01
ų
晶胞参数 a
4.0922
Å
晶胞参数 b
8.6562
Å
晶胞参数 c
11.3860
Å
α 角
94.28
°
β 角
91.01
°
γ 角
118.73
°

组成

元素组成(原子分数)
组成信息
化学式
HoS11
Ho
1.00 · 8.3%
S
11.00 · 91.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.9293
eV/atom
校正后总能量
-61.1319
eV
原始总能量
-53.8338
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
3.7577
总磁矩
0.0000
μB

其他信息

原型 ID

AB11_148_spg1

分解产物

HoS11

计算时间

2024-12-25 14:23:16

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: agm068044969).

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 agm068044969
data_agm068044969
_cell_length_a     4.09223
_cell_length_b     8.65618
_cell_length_c     11.38597
_cell_angle_alpha  94.28292
_cell_angle_beta   91.01348
_cell_angle_gamma  118.73330
_cell_volume       352.01300
_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 0.95913 0.08539 0.96778 1.00000
  S1 S 0.86663 0.73673 0.71601 1.00000
  S2 S 0.62035 0.24765 0.85651 1.00000
  S3 S 0.29328 0.43910 0.51156 1.00000
  S4 S 0.02722 0.79516 0.15958 1.00000
  S5 S 0.46427 0.21901 0.29704 1.00000
  S6 S 0.95619 0.00756 0.21716 1.00000
  S7 S 0.20216 0.83142 0.98879 1.00000
  S8 S 0.80495 0.67026 0.53354 1.00000
  S9 S 0.38529 0.22613 0.47572 1.00000
  S10 S 0.70315 0.31653 0.03819 1.00000
  S11 S 0.71738 0.92505 0.73813 1.00000
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