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BaMg(H3Ru)2

Alexandria ALEX

Alex-ID: agm007472607 · 空间群: P-1 (#2)

基础信息

化学式
BaMg(H3Ru)2
Alex-ID
agm007472607
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
260.34
ų
晶胞参数 a
5.5379
Å
晶胞参数 b
6.6714
Å
晶胞参数 c
7.2114
Å
α 角
83.94
°
β 角
86.58
°
γ 角
79.57
°

组成

元素组成(原子分数)
组成信息
化学式
BaMg(H3Ru)2
Ba
2.00 · 10.0%
Mg
2.00 · 10.0%
H
12.00 · 60.0%
Ru
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.2321
eV/atom
形成能
-0.2447
eV/atom
校正后总能量
-87.9094
eV
原始总能量
-87.9094
eV

电子结构

间接带隙
0.1154
eV
直接带隙
0.2595
eV
费米能级态密度
2.8248
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1102_spg15

分解产物

Ba2H6Ru Mg2H6Ru Ru

计算时间

2024-03-15 22:32:46.884279

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: agm007472607).

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 agm007472607
data_agm007472607
_cell_length_a     5.53792
_cell_length_b     6.67138
_cell_length_c     7.21140
_cell_angle_alpha  83.94459
_cell_angle_beta   86.57825
_cell_angle_gamma  79.57114
_cell_volume       260.34148
_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
  Ba1 Ba 0.67186 0.14142 0.73645 1.00000
  Ba2 Ba 0.32814 0.85858 0.26355 1.00000
  Mg1 Mg 0.18288 0.56347 0.82073 1.00000
  Mg2 Mg 0.81712 0.43653 0.17927 1.00000
  H1 H 0.53404 0.59212 0.62672 1.00000
  H2 H 0.85527 0.43037 0.88994 1.00000
  H3 H 0.46596 0.40788 0.37328 1.00000
  H4 H 0.14473 0.56963 0.11006 1.00000
  H5 H 0.19248 0.20846 0.65651 1.00000
  H6 H 0.28343 0.26836 0.96240 1.00000
  H7 H 0.80752 0.79154 0.34349 1.00000
  H8 H 0.71657 0.73164 0.03760 1.00000
  H9 H 0.37970 0.82528 0.85805 1.00000
  H10 H 0.02495 0.80789 0.57513 1.00000
  H11 H 0.62030 0.17472 0.14195 1.00000
  H12 H 0.97505 0.19211 0.42487 1.00000
  Ru1 Ru 0.14560 0.35895 0.46004 1.00000
  Ru2 Ru 0.35967 0.36013 0.15479 1.00000
  Ru3 Ru 0.85440 0.64105 0.53996 1.00000
  Ru4 Ru 0.64033 0.63987 0.84521 1.00000
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