InH8Ir2Rh

Alexandria ALEX

Alex-ID: agm007614475 · 空间群: P2/m (#10)

Alexandria Database API

基础信息

化学式

InH8Ir2Rh

Alex-ID

agm007614475

元素数

位点数

空间群

P2/m (#10)

晶系

monoclinic

体积

113.10

Å³

晶胞参数 a

2.8656

晶胞参数 b

6.0460

晶胞参数 c

6.8077

α 角

106.48

β 角

89.94

γ 角

90.04

组成

元素组成（原子分数）

组成信息

化学式

InH8Ir2Rh

1.00 · 8.3%

8.00 · 66.7%

2.00 · 16.7%

1.00 · 8.3%

能量与稳定性

凸包上方能量

0.1278

eV/atom

形成能

0.0036

eV/atom

校正后总能量

-53.7175

原始总能量

-53.7175

电子结构

间接带隙

0.0000

直接带隙

0.0124

费米能级态密度

3.6369

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_2091_spg10

分解产物

InH6Ir H8Rh3 InRh Ir

计算时间

2024-03-06 00:54:25.183606

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: agm007614475).

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 agm007614475
data_agm007614475
_cell_length_a     2.86565
_cell_length_b     6.04602
_cell_length_c     6.80766
_cell_angle_alpha  106.47716
_cell_angle_beta   89.94174
_cell_angle_gamma  90.03817
_cell_volume       113.10410
_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 0.00000 1.00000
  H1 H 0.99961 0.47845 0.26099 1.00000
  H2 H 0.50006 0.34595 0.88235 1.00000
  H3 H 0.00039 0.52155 0.73901 1.00000
  H4 H 0.49884 0.10363 0.42122 1.00000
  H5 H 0.50116 0.89637 0.57878 1.00000
  H6 H 0.99901 0.27461 0.45057 1.00000
  H7 H 0.00099 0.72539 0.54943 1.00000
  H8 H 0.49994 0.65405 0.11765 1.00000
  Ir1 Ir 0.49947 0.30299 0.31004 1.00000
  Ir2 Ir 0.50053 0.69701 0.68996 1.00000
  Rh1 Rh 0.00000 0.50000 0.00000 1.00000

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