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SrCuH6Ru

Alexandria ALEX

Alex-ID: agm007017766 · 空间群: Imma (#74)

基础信息

化学式
SrCuH6Ru
Alex-ID
agm007017766
元素数
4
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
162.52
ų
晶胞参数 a
6.1371
Å
晶胞参数 b
6.1371
Å
晶胞参数 c
6.1371
Å
α 角
117.41
°
β 角
122.95
°
γ 角
89.76
°

组成

元素组成(原子分数)
组成信息
化学式
SrCuH6Ru
Sr
2.00 · 11.1%
Cu
2.00 · 11.1%
H
12.00 · 66.7%
Ru
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1202
eV/atom
形成能
-0.2301
eV/atom
校正后总能量
-73.2690
eV
原始总能量
-73.2690
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
6.1889
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_106_spg46

分解产物

CuH4 Sr2H6Ru Ru Cu

计算时间

2024-01-28 00:00:53.427501

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: agm007017766).

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 agm007017766
data_agm007017766
_cell_length_a     6.13706
_cell_length_b     6.13706
_cell_length_c     6.13706
_cell_angle_alpha  117.40619
_cell_angle_beta   122.95388
_cell_angle_gamma  89.75594
_cell_volume       162.51591
_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 0.88458 0.13458 0.75000 1.00000
  Sr2 Sr 0.11542 0.86542 0.25000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
  Cu2 Cu 0.00000 0.50000 0.50000 1.00000
  H1 H 0.40584 0.15584 0.25000 1.00000
  H2 H 0.82775 0.57775 0.25000 1.00000
  H3 H 0.84742 0.15923 0.27323 1.00000
  H4 H 0.38600 0.57419 0.22677 1.00000
  H5 H 0.38600 0.15923 0.81181 1.00000
  H6 H 0.84742 0.57419 0.68819 1.00000
  H7 H 0.59416 0.84416 0.75000 1.00000
  H8 H 0.17225 0.42225 0.75000 1.00000
  H9 H 0.15258 0.84077 0.72677 1.00000
  H10 H 0.61400 0.42581 0.77323 1.00000
  H11 H 0.61400 0.84077 0.18819 1.00000
  H12 H 0.15258 0.42581 0.31181 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.00000 1.00000
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