InRh(ICl)3

Alexandria ALEX

Alex-ID: agm080629367 · 空间群: P2_13 (#198)

Alexandria Database API

基础信息

化学式

InRh(ICl)3

Alex-ID

agm080629367

元素数

位点数

空间群

P2_13 (#198)

晶系

cubic

体积

1,288.53

Å³

晶胞参数 a

10.8817

晶胞参数 b

10.8817

晶胞参数 c

10.8817

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

InRh(ICl)3

4.00 · 12.5%

12.00 · 37.5%

能量与稳定性

凸包上方能量

0.0643

eV/atom

形成能

-0.8401

eV/atom

校正后总能量

-101.0140

原始总能量

-101.0140

电子结构

间接带隙

1.7477

直接带隙

1.7670

费米能级态密度

-0.0001

总磁矩

-0.0001

μB

其他信息

原型 ID

ABC3D3_129_spg198

分解产物

RhI3 InCl3

计算时间

2025-03-18 10:43:55

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: agm080629367).

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 agm080629367
data_agm080629367
_cell_length_a     10.88175
_cell_length_b     10.88175
_cell_length_c     10.88175
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1288.53493
_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
  In1 In 0.15024 0.15024 0.15024 1.00000
  In2 In 0.34976 0.84976 0.65024 1.00000
  In3 In 0.84976 0.65024 0.34976 1.00000
  In4 In 0.65024 0.34976 0.84976 1.00000
  Rh1 Rh 0.59726 0.59726 0.59726 1.00000
  Rh2 Rh 0.90274 0.40274 0.09726 1.00000
  Rh3 Rh 0.40274 0.09726 0.90274 1.00000
  Rh4 Rh 0.09726 0.90274 0.40274 1.00000
  I1 I 0.35454 0.58233 0.61930 1.00000
  I2 I 0.14546 0.41767 0.11930 1.00000
  I3 I 0.64546 0.08233 0.88070 1.00000
  I4 I 0.85454 0.91767 0.38070 1.00000
  I5 I 0.61930 0.35454 0.58233 1.00000
  I6 I 0.11930 0.14546 0.41767 1.00000
  I7 I 0.88070 0.64546 0.08233 1.00000
  I8 I 0.38070 0.85454 0.91767 1.00000
  I9 I 0.58233 0.61930 0.35454 1.00000
  I10 I 0.41767 0.11930 0.14546 1.00000
  I11 I 0.08233 0.88070 0.64546 1.00000
  I12 I 0.91767 0.38070 0.85454 1.00000
  Cl1 Cl 0.58289 0.81723 0.61490 1.00000
  Cl2 Cl 0.91711 0.18277 0.11490 1.00000
  Cl3 Cl 0.41711 0.31723 0.88510 1.00000
  Cl4 Cl 0.08289 0.68277 0.38510 1.00000
  Cl5 Cl 0.61490 0.58289 0.81723 1.00000
  Cl6 Cl 0.11490 0.91711 0.18277 1.00000
  Cl7 Cl 0.88510 0.41711 0.31723 1.00000
  Cl8 Cl 0.38510 0.08289 0.68277 1.00000
  Cl9 Cl 0.81723 0.61490 0.58289 1.00000
  Cl10 Cl 0.18277 0.11490 0.91711 1.00000
  Cl11 Cl 0.31723 0.88510 0.41711 1.00000
  Cl12 Cl 0.68277 0.38510 0.08289 1.00000

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