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Ho(SI3)2

Alexandria ALEX

Alex-ID: agm097806484 · 空间群: C2/m (#12)

基础信息

化学式
Ho(SI3)2
Alex-ID
agm097806484
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
473.27
ų
晶胞参数 a
6.0744
Å
晶胞参数 b
6.0744
Å
晶胞参数 c
12.9368
Å
α 角
95.30
°
β 角
84.69
°
γ 角
90.52
°

组成

元素组成(原子分数)
组成信息
化学式
Ho(SI3)2
Ho
1.00 · 11.1%
S
2.00 · 22.2%
I
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1518
eV/atom
形成能
-0.5946
eV/atom
校正后总能量
-27.4857
eV
原始总能量
-26.1588
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
10.6206
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_6267_spg1

分解产物

S5I3 I HoI3

计算时间

2025-04-07 07:04:12

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: agm097806484).

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 agm097806484
data_agm097806484
_cell_length_a     6.07442
_cell_length_b     6.07440
_cell_length_c     12.93680
_cell_angle_alpha  95.29634
_cell_angle_beta   84.69163
_cell_angle_gamma  90.52390
_cell_volume       473.27135
_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 0.50001 0.49959 0.24997 1.00000
  S1 S 0.90290 0.09729 0.80493 1.00000
  S2 S 0.09698 0.90322 0.69516 1.00000
  I1 I 0.54048 0.45960 0.02149 1.00000
  I2 I 0.45947 0.54041 0.47842 1.00000
  I3 I 0.00000 0.49969 0.24996 1.00000
  I4 I 0.00008 0.50024 0.75006 1.00000
  I5 I 0.49999 0.99964 0.24998 1.00000
  I6 I 0.50008 0.00031 0.75002 1.00000
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