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In2H2Pd2Rh

Alexandria ALEX

Alex-ID: agm006973662 · 空间群: C2/m (#12)

基础信息

化学式
In2H2Pd2Rh
Alex-ID
agm006973662
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
99.51
ų
晶胞参数 a
5.5827
Å
晶胞参数 b
5.5827
Å
晶胞参数 c
7.9573
Å
α 角
50.57
°
β 角
50.57
°
γ 角
32.34
°

组成

元素组成(原子分数)
组成信息
化学式
In2H2Pd2Rh
In
2.00 · 28.6%
H
2.00 · 28.6%
Pd
2.00 · 28.6%
Rh
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0558
eV/atom
形成能
-0.2962
eV/atom
校正后总能量
-31.8295
eV
原始总能量
-31.8295
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.3549
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_46_spg12

分解产物

InPd In(H4Rh)2 InHPd3 InRh

计算时间

2024-03-15 15:56:01.182936

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: agm006973662).

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 agm006973662
data_agm006973662
_cell_length_a     5.58266
_cell_length_b     5.58266
_cell_length_c     7.95731
_cell_angle_alpha  50.57011
_cell_angle_beta   50.57011
_cell_angle_gamma  32.33912
_cell_volume       99.51323
_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 0.23035 0.23035 0.29614 1.00000
  In2 In 0.76965 0.76965 0.70386 1.00000
  H1 H 0.07588 0.07588 0.13804 1.00000
  H2 H 0.92412 0.92412 0.86196 1.00000
  Pd1 Pd 0.50389 0.50389 0.68235 1.00000
  Pd2 Pd 0.49611 0.49611 0.31765 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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