In2FeH6Rh

Alexandria ALEX

Alex-ID: agm007409343 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

In2FeH6Rh

Alex-ID

agm007409343

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

99.05

Å³

晶胞参数 a

6.4601

晶胞参数 b

6.4601

晶胞参数 c

8.5731

α 角

32.15

β 角

32.15

γ 角

39.10

组成

元素组成（原子分数）

组成信息

化学式

In2FeH6Rh

2.00 · 20.0%

1.00 · 10.0%

6.00 · 60.0%

1.00 · 10.0%

能量与稳定性

凸包上方能量

0.1232

eV/atom

形成能

0.0072

eV/atom

校正后总能量

-40.7200

原始总能量

-40.7200

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

3.6792

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D6_607_spg12

分解产物

InH10 In5Rh4 In3Rh FeH

计算时间

2024-02-09 04:58:56

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: agm007409343).

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 agm007409343
data_agm007409343
_cell_length_a     6.46006
_cell_length_b     6.46006
_cell_length_c     8.57306
_cell_angle_alpha  32.14613
_cell_angle_beta   32.14613
_cell_angle_gamma  39.10107
_cell_volume       99.05424
_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 0.68654 0.68654 0.92633 1.00000
  In2 In 0.31346 0.31346 0.07367 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  H1 H 0.11108 0.68849 0.26104 1.00000
  H2 H 0.30268 0.30268 0.59305 1.00000
  H3 H 0.88892 0.31151 0.73896 1.00000
  H4 H 0.68849 0.11108 0.26104 1.00000
  H5 H 0.69732 0.69732 0.40695 1.00000
  H6 H 0.31151 0.88892 0.73896 1.00000
  Rh1 Rh 0.50000 0.50000 0.50000 1.00000

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