Ho4SiI6

Alexandria ALEX

Alex-ID: agm013028601 · 空间群: Pbam (#55)

Alexandria Database API

基础信息

化学式

Ho4SiI6

Alex-ID

agm013028601

元素数

位点数

空间群

Pbam (#55)

晶系

orthorhombic

体积

874.28

Å³

晶胞参数 a

4.2207

晶胞参数 b

14.2787

晶胞参数 c

14.5069

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Ho4SiI6

8.00 · 36.4%

2.00 · 9.1%

12.00 · 54.5%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.2398

eV/atom

校正后总能量

-93.3519

原始总能量

-93.3519

电子结构

间接带隙

0.0000

直接带隙

0.0284

费米能级态密度

9.7633

总磁矩

-0.0001

μB

其他信息

原型 ID

AB4C6_46_spg55

分解产物

Ho4SiI6

计算时间

2024-09-13 13:03:36.520111

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: agm013028601).

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 agm013028601
data_agm013028601
_cell_length_a     4.22070
_cell_length_b     14.27875
_cell_length_c     14.50686
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       874.27552
_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 0.00000 0.12992 0.86063 1.00000
  Ho2 Ho 0.00000 0.87008 0.13937 1.00000
  Ho3 Ho 0.00000 0.62992 0.63937 1.00000
  Ho4 Ho 0.00000 0.37008 0.36063 1.00000
  Ho5 Ho 0.50000 0.09617 0.08690 1.00000
  Ho6 Ho 0.50000 0.90383 0.91310 1.00000
  Ho7 Ho 0.50000 0.59617 0.41310 1.00000
  Ho8 Ho 0.50000 0.40383 0.58690 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.50000 1.00000
  I1 I 0.00000 0.28146 0.69542 1.00000
  I2 I 0.00000 0.71854 0.30458 1.00000
  I3 I 0.00000 0.78146 0.80458 1.00000
  I4 I 0.00000 0.21854 0.19542 1.00000
  I5 I 0.50000 0.26193 0.94546 1.00000
  I6 I 0.50000 0.73807 0.05454 1.00000
  I7 I 0.50000 0.76193 0.55454 1.00000
  I8 I 0.50000 0.23807 0.44546 1.00000
  I9 I 0.50000 0.03246 0.73839 1.00000
  I10 I 0.50000 0.96754 0.26161 1.00000
  I11 I 0.50000 0.53246 0.76161 1.00000
  I12 I 0.50000 0.46754 0.23839 1.00000

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