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InH2RhCl8

Alexandria ALEX

Alex-ID: agm007552007 · 空间群: P-1 (#2)

基础信息

化学式
InH2RhCl8
Alex-ID
agm007552007
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
306.96
ų
晶胞参数 a
6.6584
Å
晶胞参数 b
6.7765
Å
晶胞参数 c
7.2407
Å
α 角
88.13
°
β 角
106.06
°
γ 角
102.02
°

组成

元素组成(原子分数)
组成信息
化学式
InH2RhCl8
In
1.00 · 8.3%
H
2.00 · 16.7%
Rh
1.00 · 8.3%
Cl
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0308
eV/atom
形成能
-1.1358
eV/atom
校正后总能量
-40.2615
eV
原始总能量
-40.2615
eV

电子结构

间接带隙
1.6348
eV
直接带隙
1.7034
eV
费米能级态密度
0.0000
总磁矩
0.0156
μB

其他信息

原型 ID

ABC2D8_354_spg2

分解产物

InRhCl6 HCl

计算时间

2024-12-10 20:52:06

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: agm007552007).

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 agm007552007
data_agm007552007
_cell_length_a     6.65838
_cell_length_b     6.77647
_cell_length_c     7.24069
_cell_angle_alpha  88.12901
_cell_angle_beta   106.05613
_cell_angle_gamma  102.02483
_cell_volume       306.96056
_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 0.00000 0.00000 0.50000 1.00000
  H1 H 0.75471 0.66249 0.19532 1.00000
  H2 H 0.24529 0.33751 0.80468 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.19131 0.86650 0.82073 1.00000
  Cl2 Cl 0.23234 0.31977 0.02020 1.00000
  Cl3 Cl 0.77442 0.08679 0.70791 1.00000
  Cl4 Cl 0.80869 0.13350 0.17927 1.00000
  Cl5 Cl 0.76767 0.68023 0.97980 1.00000
  Cl6 Cl 0.22558 0.91321 0.29209 1.00000
  Cl7 Cl 0.25400 0.34781 0.59384 1.00000
  Cl8 Cl 0.74600 0.65219 0.40616 1.00000
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