Bi9Ir2I3

Alexandria ALEX

Alex-ID: agm005270169 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式

Bi9Ir2I3

Alex-ID

agm005270169

元素数

位点数

112

空间群

Pnma (#62)

晶系

orthorhombic

体积

3,929.05

Å³

晶胞参数 a

9.7762

晶胞参数 b

14.0536

晶胞参数 c

28.5975

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

Bi9Ir2I3

72.00 · 64.3%

16.00 · 14.3%

24.00 · 21.4%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-0.1617

eV/atom

校正后总能量

-476.5216

原始总能量

-476.5216

电子结构

间接带隙

0.6251

直接带隙

0.6606

费米能级态密度

-2.2896

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C9_46_spg62

分解产物

Bi9Ir2I3

计算时间

2023-04-30 00:43:22.318189

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: agm005270169).

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 agm005270169
data_agm005270169
_cell_length_a     9.77622
_cell_length_b     14.05360
_cell_length_c     28.59753
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       3929.04524
_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
  Bi1 Bi 0.24715 0.96480 0.95357 1.00000
  Bi2 Bi 0.98361 0.46753 0.41260 1.00000
  Bi3 Bi 0.50576 0.25000 0.08634 1.00000
  Bi4 Bi 0.65052 0.96749 0.20986 1.00000
  Bi5 Bi 0.12131 0.25000 0.82828 1.00000
  Bi6 Bi 0.89703 0.63569 0.32265 1.00000
  Bi7 Bi 0.37869 0.25000 0.32828 1.00000
  Bi8 Bi 0.99733 0.63580 0.08310 1.00000
  Bi9 Bi 0.91419 0.03685 0.16507 1.00000
  Bi10 Bi 0.32683 0.75000 0.79331 1.00000
  Bi11 Bi 0.51639 0.03247 0.91260 1.00000
  Bi12 Bi 0.00576 0.75000 0.41366 1.00000
  Bi13 Bi 0.27609 0.25000 0.94979 1.00000
  Bi14 Bi 0.16575 0.75000 0.89391 1.00000
  Bi15 Bi 0.25285 0.96480 0.45357 1.00000
  Bi16 Bi 0.65052 0.53251 0.20986 1.00000
  Bi17 Bi 0.51639 0.46753 0.91260 1.00000
  Bi18 Bi 0.77609 0.75000 0.55021 1.00000
  Bi19 Bi 0.00267 0.13580 0.91690 1.00000
  Bi20 Bi 0.82683 0.25000 0.70669 1.00000
  Bi21 Bi 0.55302 0.75000 0.14941 1.00000
  Bi22 Bi 0.99424 0.25000 0.58634 1.00000
  Bi23 Bi 0.39703 0.36431 0.17735 1.00000
  Bi24 Bi 0.58581 0.03685 0.66507 1.00000
  Bi25 Bi 0.66575 0.25000 0.60609 1.00000
  Bi26 Bi 0.10297 0.13569 0.67735 1.00000
  Bi27 Bi 0.48361 0.53247 0.08740 1.00000
  Bi28 Bi 0.83425 0.25000 0.10609 1.00000
  Bi29 Bi 0.58581 0.46315 0.66507 1.00000
  Bi30 Bi 0.01639 0.96753 0.58740 1.00000
  Bi31 Bi 0.25285 0.53520 0.45357 1.00000
  Bi32 Bi 0.84948 0.96749 0.70986 1.00000
  Bi33 Bi 0.99733 0.86420 0.08310 1.00000
  Bi34 Bi 0.34948 0.03251 0.79014 1.00000
  Bi35 Bi 0.49733 0.36420 0.41690 1.00000
  Bi36 Bi 0.24715 0.53520 0.95357 1.00000
  Bi37 Bi 0.15052 0.46749 0.29014 1.00000
  Bi38 Bi 0.33425 0.75000 0.39391 1.00000
  Bi39 Bi 0.34948 0.46749 0.79014 1.00000
  Bi40 Bi 0.22391 0.25000 0.44979 1.00000
  Bi41 Bi 0.87869 0.75000 0.17172 1.00000
  Bi42 Bi 0.41419 0.96315 0.33493 1.00000
  Bi43 Bi 0.05302 0.25000 0.35059 1.00000
  Bi44 Bi 0.41419 0.53685 0.33493 1.00000
  Bi45 Bi 0.74715 0.03520 0.54643 1.00000
  Bi46 Bi 0.50267 0.86420 0.58310 1.00000
  Bi47 Bi 0.10297 0.36431 0.67735 1.00000
  Bi48 Bi 0.94698 0.75000 0.64941 1.00000
  Bi49 Bi 0.48361 0.96753 0.08740 1.00000
  Bi50 Bi 0.72391 0.75000 0.05021 1.00000
  Bi51 Bi 0.74715 0.46480 0.54643 1.00000
  Bi52 Bi 0.15052 0.03251 0.29014 1.00000
  Bi53 Bi 0.67317 0.25000 0.20669 1.00000
  Bi54 Bi 0.01639 0.53247 0.58740 1.00000
  Bi55 Bi 0.17317 0.75000 0.29331 1.00000
  Bi56 Bi 0.98361 0.03247 0.41260 1.00000
  Bi57 Bi 0.00267 0.36420 0.91690 1.00000
  Bi58 Bi 0.08581 0.96315 0.83493 1.00000
  Bi59 Bi 0.75285 0.46480 0.04643 1.00000
  Bi60 Bi 0.75285 0.03520 0.04643 1.00000
  Bi61 Bi 0.84948 0.53251 0.70986 1.00000
  Bi62 Bi 0.49733 0.13580 0.41690 1.00000
  Bi63 Bi 0.91419 0.46315 0.16507 1.00000
  Bi64 Bi 0.60297 0.63569 0.82265 1.00000
  Bi65 Bi 0.08581 0.53685 0.83493 1.00000
  Bi66 Bi 0.60297 0.86431 0.82265 1.00000
  Bi67 Bi 0.49424 0.75000 0.91366 1.00000
  Bi68 Bi 0.39703 0.13569 0.17735 1.00000
  Bi69 Bi 0.50267 0.63580 0.58310 1.00000
  Bi70 Bi 0.62131 0.75000 0.67172 1.00000
  Bi71 Bi 0.89703 0.86431 0.32265 1.00000
  Bi72 Bi 0.44698 0.25000 0.85059 1.00000
  Ir1 Ir 0.65262 0.39918 0.13575 1.00000
  Ir2 Ir 0.26270 0.10012 0.87890 1.00000
  Ir3 Ir 0.26270 0.39988 0.87890 1.00000
  Ir4 Ir 0.23730 0.39988 0.37890 1.00000
  Ir5 Ir 0.73730 0.60012 0.12110 1.00000
  Ir6 Ir 0.15262 0.60082 0.36425 1.00000
  Ir7 Ir 0.84738 0.39918 0.63575 1.00000
  Ir8 Ir 0.23730 0.10012 0.37890 1.00000
  Ir9 Ir 0.84738 0.10082 0.63575 1.00000
  Ir10 Ir 0.15262 0.89918 0.36425 1.00000
  Ir11 Ir 0.73730 0.89988 0.12110 1.00000
  Ir12 Ir 0.76270 0.60012 0.62110 1.00000
  Ir13 Ir 0.65262 0.10082 0.13575 1.00000
  Ir14 Ir 0.34738 0.89918 0.86425 1.00000
  Ir15 Ir 0.34738 0.60082 0.86425 1.00000
  Ir16 Ir 0.76270 0.89988 0.62110 1.00000
  I1 I 0.32861 0.40106 0.55464 1.00000
  I2 I 0.77816 0.39860 0.81836 1.00000
  I3 I 0.54447 0.75000 0.27633 1.00000
  I4 I 0.66022 0.25000 0.97422 1.00000
  I5 I 0.16022 0.75000 0.52578 1.00000
  I6 I 0.82861 0.59894 0.94536 1.00000
  I7 I 0.83978 0.25000 0.47422 1.00000
  I8 I 0.04447 0.25000 0.22367 1.00000
  I9 I 0.32861 0.09894 0.55464 1.00000
  I10 I 0.77816 0.10140 0.81836 1.00000
  I11 I 0.17139 0.09894 0.05464 1.00000
  I12 I 0.72184 0.39860 0.31836 1.00000
  I13 I 0.67139 0.90106 0.44536 1.00000
  I14 I 0.17139 0.40106 0.05464 1.00000
  I15 I 0.33978 0.75000 0.02578 1.00000
  I16 I 0.82861 0.90106 0.94536 1.00000
  I17 I 0.27816 0.89860 0.68164 1.00000
  I18 I 0.22184 0.60140 0.18164 1.00000
  I19 I 0.72184 0.10140 0.31836 1.00000
  I20 I 0.45553 0.25000 0.72367 1.00000
  I21 I 0.67139 0.59894 0.44536 1.00000
  I22 I 0.95553 0.75000 0.77633 1.00000
  I23 I 0.22184 0.89860 0.18164 1.00000
  I24 I 0.27816 0.60140 0.68164 1.00000

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