In2H4Rh

Alexandria ALEX

Alex-ID: agm007296541 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

In2H4Rh

Alex-ID

agm007296541

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

162.89

Å³

晶胞参数 a

4.8780

晶胞参数 b

4.7410

晶胞参数 c

7.7304

α 角

65.66

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

In2H4Rh

4.00 · 28.6%

8.00 · 57.1%

2.00 · 14.3%

能量与稳定性

凸包上方能量

0.1272

eV/atom

形成能

-0.0166

eV/atom

校正后总能量

-51.9319

原始总能量

-51.9319

电子结构

间接带隙

0.0000

直接带隙

0.0671

费米能级态密度

2.7150

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C4_206_spg11

分解产物

InH10 In5Rh4 In3Rh

计算时间

2024-03-15 18:37:33.545213

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: agm007296541).

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 agm007296541
data_agm007296541
_cell_length_a     4.87804
_cell_length_b     4.74100
_cell_length_c     7.73038
_cell_angle_alpha  65.65983
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.88790
_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 0.75000 0.28435 0.99842 1.00000
  In2 In 0.25000 0.71565 0.00158 1.00000
  In3 In 0.25000 0.67758 0.61201 1.00000
  In4 In 0.75000 0.32242 0.38799 1.00000
  H1 H 0.50563 0.18808 0.69939 1.00000
  H2 H 0.75000 0.85315 0.00191 1.00000
  H3 H 0.25000 0.14685 0.99809 1.00000
  H4 H 0.99437 0.18808 0.69939 1.00000
  H5 H 0.25000 0.20359 0.40167 1.00000
  H6 H 0.00563 0.81192 0.30061 1.00000
  H7 H 0.49437 0.81192 0.30061 1.00000
  H8 H 0.75000 0.79641 0.59833 1.00000
  Rh1 Rh 0.75000 0.91488 0.77331 1.00000
  Rh2 Rh 0.25000 0.08512 0.22669 1.00000

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