Ho7IrI12

Alexandria ALEX

Alex-ID: agm005778293 · 空间群: R-3 (#148)

Alexandria Database API

基础信息

化学式

Ho7IrI12

Alex-ID

agm005778293

元素数

位点数

空间群

R-3 (#148)

晶系

trigonal

体积

782.90

Å³

晶胞参数 a

10.9800

晶胞参数 b

9.7841

晶胞参数 c

9.7841

α 角

106.86

β 角

111.97

γ 角

111.97

组成

元素组成（原子分数）

组成信息

化学式

Ho7IrI12

7.00 · 35.0%

1.00 · 5.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.2543

eV/atom

校正后总能量

-84.5987

原始总能量

-84.5987

电子结构

间接带隙

0.3644

直接带隙

0.4152

费米能级态密度

1.7371

总磁矩

0.0000

μB

其他信息

原型 ID

AB7C12_48_spg148

分解产物

Ho7IrI12

计算时间

2023-07-15 19:18:31.843220

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: agm005778293).

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 agm005778293
data_agm005778293
_cell_length_a     10.98000
_cell_length_b     9.78408
_cell_length_c     9.78408
_cell_angle_alpha  106.86393
_cell_angle_beta   111.96727
_cell_angle_gamma  111.96727
_cell_volume       782.89818
_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 0.09359 0.79974 0.07264 1.00000
  Ho2 Ho 0.97905 0.07264 0.27290 1.00000
  Ho3 Ho 0.70615 0.72710 0.79974 1.00000
  Ho4 Ho 0.50000 0.00000 0.00000 1.00000
  Ho5 Ho 0.29385 0.27290 0.20026 1.00000
  Ho6 Ho 0.02095 0.92736 0.72710 1.00000
  Ho7 Ho 0.90641 0.20026 0.92736 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  I1 I 0.22331 0.54912 0.15362 1.00000
  I2 I 0.93032 0.15362 0.60450 1.00000
  I3 I 0.61403 0.77729 0.07692 1.00000
  I4 I 0.46289 0.07692 0.29962 1.00000
  I5 I 0.32581 0.39550 0.54912 1.00000
  I6 I 0.16326 0.70038 0.77729 1.00000
  I7 I 0.83674 0.29962 0.22271 1.00000
  I8 I 0.67419 0.60450 0.45088 1.00000
  I9 I 0.53711 0.92308 0.70038 1.00000
  I10 I 0.38597 0.22271 0.92308 1.00000
  I11 I 0.06968 0.84638 0.39550 1.00000
  I12 I 0.77669 0.45088 0.84638 1.00000

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