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Sr(H4Ru3)2

Alexandria ALEX

Alex-ID: agm006603268 · 空间群: P-1 (#2)

基础信息

化学式
Sr(H4Ru3)2
Alex-ID
agm006603268
元素数
3
位点数
15
空间群
P-1 (#2)
晶系
triclinic
体积
147.91
ų
晶胞参数 a
4.4112
Å
晶胞参数 b
4.7959
Å
晶胞参数 c
7.4388
Å
α 角
86.40
°
β 角
109.63
°
γ 角
90.25
°

组成

元素组成(原子分数)
组成信息
化学式
Sr(H4Ru3)2
Sr
1.00 · 6.7%
H
8.00 · 53.3%
Ru
6.00 · 40.0%

能量与稳定性

凸包上方能量
0.1779
eV/atom
形成能
-0.0308
eV/atom
校正后总能量
-83.7251
eV
原始总能量
-83.7251
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0274
eV
费米能级态密度
8.6064
总磁矩
0.0000
μB

其他信息

原型 ID

AB6C8_520_spg2

分解产物

H8Ru3 Sr2H6Ru Ru

计算时间

2024-03-01 00:44:06.076577

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: agm006603268).

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 agm006603268
data_agm006603268
_cell_length_a     4.41124
_cell_length_b     4.79593
_cell_length_c     7.43879
_cell_angle_alpha  86.39983
_cell_angle_beta   109.63032
_cell_angle_gamma  90.25390
_cell_volume       147.91262
_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 0.00000 0.00000 1.00000
  H1 H 0.36327 0.24833 0.35655 1.00000
  H2 H 0.63673 0.75167 0.64345 1.00000
  H3 H 0.66699 0.09878 0.18158 1.00000
  H4 H 0.37762 0.74664 0.24201 1.00000
  H5 H 0.25998 0.47747 0.98260 1.00000
  H6 H 0.33301 0.90122 0.81842 1.00000
  H7 H 0.62238 0.25336 0.75799 1.00000
  H8 H 0.74002 0.52253 0.01740 1.00000
  Ru1 Ru 0.18934 0.58639 0.41038 1.00000
  Ru2 Ru 0.29535 0.06838 0.59323 1.00000
  Ru3 Ru 0.59527 0.44765 0.21020 1.00000
  Ru4 Ru 0.81066 0.41361 0.58962 1.00000
  Ru5 Ru 0.70465 0.93162 0.40677 1.00000
  Ru6 Ru 0.40473 0.55235 0.78980 1.00000
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