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MgNp2H6Ru

Alexandria ALEX

Alex-ID: agm008246780 · 空间群: R-3m (#166)

基础信息

化学式
MgNp2H6Ru
Alex-ID
agm008246780
元素数
4
位点数
20
空间群
R-3m (#166)
晶系
trigonal
体积
218.47
ų
晶胞参数 a
9.8433
Å
晶胞参数 b
9.8433
Å
晶胞参数 c
9.8433
Å
α 角
30.55
°
β 角
30.55
°
γ 角
30.55
°

组成

元素组成(原子分数)
组成信息
化学式
MgNp2H6Ru
Mg
2.00 · 10.0%
Np
4.00 · 20.0%
H
12.00 · 60.0%
Ru
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.3005
eV/atom
形成能
-0.0459
eV/atom
校正后总能量
-113.2994
eV
原始总能量
-113.2994
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
31.5569
总磁矩
-20.8541
μB

其他信息

原型 ID

ABC2D6_594_spg166

分解产物

Np2Ru Mg2H6Ru NpH3

计算时间

2024-03-05 17:47:39.547106

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: agm008246780).

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 agm008246780
data_agm008246780
_cell_length_a     9.84328
_cell_length_b     9.84328
_cell_length_c     9.84328
_cell_angle_alpha  30.55269
_cell_angle_beta   30.55269
_cell_angle_gamma  30.55269
_cell_volume       218.47319
_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
  Mg1 Mg 0.58895 0.58895 0.58895 1.00000
  Mg2 Mg 0.41105 0.41105 0.41105 1.00000
  Np1 Np 0.87403 0.87403 0.87403 1.00000
  Np2 Np 0.12597 0.12597 0.12597 1.00000
  Np3 Np 0.70430 0.70430 0.70430 1.00000
  Np4 Np 0.29570 0.29570 0.29570 1.00000
  H1 H 0.36582 0.36582 0.87208 1.00000
  H2 H 0.36582 0.87208 0.36582 1.00000
  H3 H 0.87208 0.36582 0.36582 1.00000
  H4 H 0.63418 0.63418 0.12792 1.00000
  H5 H 0.63418 0.12792 0.63418 1.00000
  H6 H 0.12792 0.63418 0.63418 1.00000
  H7 H 0.19402 0.19402 0.72387 1.00000
  H8 H 0.19402 0.72387 0.19402 1.00000
  H9 H 0.72387 0.19402 0.19402 1.00000
  H10 H 0.80598 0.80598 0.27613 1.00000
  H11 H 0.80598 0.27613 0.80598 1.00000
  H12 H 0.27613 0.80598 0.80598 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
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