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Be2H5Ru2

Alexandria ALEX

Alex-ID: agm007129230 · 空间群: Imma (#74)

基础信息

化学式
Be2H5Ru2
Alex-ID
agm007129230
元素数
3
位点数
18
空间群
Imma (#74)
晶系
orthorhombic
体积
118.59
ų
晶胞参数 a
7.4514
Å
晶胞参数 b
7.4514
Å
晶胞参数 c
7.4514
Å
α 角
150.01
°
β 角
144.86
°
γ 角
46.85
°

组成

元素组成(原子分数)
组成信息
化学式
Be2H5Ru2
Be
4.00 · 22.2%
H
10.00 · 55.6%
Ru
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.2713
eV/atom
形成能
0.0946
eV/atom
校正后总能量
-82.7020
eV
原始总能量
-82.7020
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
2.0586
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_531_spg46

分解产物

Be2H6Ru Be3Ru2 Ru

计算时间

2024-08-14 02:04:59.566917

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: agm007129230).

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 agm007129230
data_agm007129230
_cell_length_a     7.45142
_cell_length_b     7.45142
_cell_length_c     7.45142
_cell_angle_alpha  150.01087
_cell_angle_beta   144.86282
_cell_angle_gamma  46.85110
_cell_volume       118.59037
_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
  Be1 Be 0.50000 0.50000 0.00000 1.00000
  Be2 Be 0.00000 0.00000 0.00000 1.00000
  Be3 Be 0.33977 0.25000 0.08977 1.00000
  Be4 Be 0.66023 0.75000 0.91023 1.00000
  H1 H 0.81262 0.81262 0.50000 1.00000
  H2 H 0.18738 0.68738 0.00000 1.00000
  H3 H 0.81262 0.31262 0.00000 1.00000
  H4 H 0.18738 0.18738 0.50000 1.00000
  H5 H 0.49724 0.37661 0.12063 1.00000
  H6 H 0.50276 0.62339 0.87937 1.00000
  H7 H 0.75598 0.87661 0.87937 1.00000
  H8 H 0.24402 0.12339 0.12063 1.00000
  H9 H 0.00000 0.00000 0.50000 1.00000
  H10 H 0.00000 0.50000 0.00000 1.00000
  Ru1 Ru 0.35757 0.86111 0.49646 1.00000
  Ru2 Ru 0.64243 0.13889 0.50354 1.00000
  Ru3 Ru 0.86466 0.36111 0.50354 1.00000
  Ru4 Ru 0.13534 0.63889 0.49646 1.00000
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