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SrH8Rh3

Alexandria ALEX

Alex-ID: agm006520596 · 空间群: Pm (#6)

基础信息

化学式
SrH8Rh3
Alex-ID
agm006520596
元素数
3
位点数
12
空间群
Pm (#6)
晶系
monoclinic
体积
142.23
ų
晶胞参数 a
5.5673
Å
晶胞参数 b
4.7469
Å
晶胞参数 c
5.7507
Å
α 角
69.37
°
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
SrH8Rh3
Sr
1.00 · 8.3%
H
8.00 · 66.7%
Rh
3.00 · 25.0%

能量与稳定性

凸包上方能量
0.1532
eV/atom
形成能
-0.1781
eV/atom
校正后总能量
-51.7991
eV
原始总能量
-51.7990
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
2.7201
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_804_spg6

分解产物

Sr3(H6Rh)2 H8Rh3 Rh

计算时间

2024-03-01 00:05:49.828403

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: agm006520596).

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 agm006520596
data_agm006520596
_cell_length_a     5.56730
_cell_length_b     4.74686
_cell_length_c     5.75071
_cell_angle_alpha  69.37443
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       142.23374
_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
  Sr1 Sr 0.00000 0.62817 0.48994 1.00000
  H1 H 0.00000 0.21326 0.15414 1.00000
  H2 H 0.33527 0.69372 0.17141 1.00000
  H3 H 0.66473 0.69372 0.17141 1.00000
  H4 H 0.78784 0.81640 0.81290 1.00000
  H5 H 0.75264 0.23205 0.85015 1.00000
  H6 H 0.24736 0.23205 0.85015 1.00000
  H7 H 0.21216 0.81640 0.81290 1.00000
  H8 H 0.50000 0.24905 0.17427 1.00000
  Rh1 Rh 0.24642 0.46424 0.03932 1.00000
  Rh2 Rh 0.75358 0.46424 0.03932 1.00000
  Rh3 Rh 0.00000 0.99663 0.93340 1.00000
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