导航

HEAS Data Platform · 材料科学计算数据库

H5(RhC)2

Alexandria ALEX

Alex-ID: agm007131497 · 空间群: Imm2 (#44)

基础信息

化学式
H5(RhC)2
Alex-ID
agm007131497
元素数
3
位点数
18
空间群
Imm2 (#44)
晶系
orthorhombic
体积
166.02
ų
晶胞参数 a
7.6676
Å
晶胞参数 b
7.6676
Å
晶胞参数 c
5.4411
Å
α 角
69.23
°
β 角
69.23
°
γ 角
33.98
°

组成

元素组成(原子分数)
组成信息
化学式
H5(RhC)2
H
10.00 · 55.6%
Rh
4.00 · 22.2%
C
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.7580
eV/atom
形成能
0.4971
eV/atom
校正后总能量
-89.7507
eV
原始总能量
-89.7507
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0939
eV
费米能级态密度
3.0588
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1427_spg44

分解产物

C Rh H4C

计算时间

2024-01-27 16:18:46.218384

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: agm007131497).

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 agm007131497
data_agm007131497
_cell_length_a     7.66756
_cell_length_b     7.66756
_cell_length_c     5.44106
_cell_angle_alpha  69.22702
_cell_angle_beta   69.22702
_cell_angle_gamma  33.97555
_cell_volume       166.01867
_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
  H1 H 0.79376 0.65475 0.03181 1.00000
  H2 H 0.34525 0.20624 0.96819 1.00000
  H3 H 0.79380 0.65472 0.51962 1.00000
  H4 H 0.34528 0.20620 0.48038 1.00000
  H5 H 0.40696 0.82801 0.88248 1.00000
  H6 H 0.68161 0.02257 0.64794 1.00000
  H7 H 0.97743 0.31839 0.35206 1.00000
  H8 H 0.17199 0.59304 0.11752 1.00000
  H9 H 0.65849 0.34148 0.71909 1.00000
  H10 H 0.65852 0.34151 0.28091 1.00000
  Rh1 Rh 0.06895 0.43020 0.75045 1.00000
  Rh2 Rh 0.56980 0.93105 0.24955 1.00000
  Rh3 Rh 0.84719 0.15281 0.00000 1.00000
  Rh4 Rh 0.94239 0.05761 0.50000 1.00000
  C1 C 0.21020 0.05037 0.36976 1.00000
  C2 C 0.92119 0.83635 0.12123 1.00000
  C3 C 0.16365 0.07881 0.87877 1.00000
  C4 C 0.94963 0.78980 0.63024 1.00000
获取直接链接