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MgNp(H3Pd)2

Alexandria ALEX

Alex-ID: agm007458205 · 空间群: C2/c (#15)

基础信息

化学式
MgNp(H3Pd)2
Alex-ID
agm007458205
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
196.28
ų
晶胞参数 a
6.0000
Å
晶胞参数 b
6.0000
Å
晶胞参数 c
5.8681
Å
α 角
77.51
°
β 角
102.49
°
γ 角
80.43
°

组成

元素组成(原子分数)
组成信息
化学式
MgNp(H3Pd)2
Mg
2.00 · 10.0%
Np
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.0922
eV/atom
形成能
-0.2705
eV/atom
校正后总能量
-94.1292
eV
原始总能量
-94.1292
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0013
eV
费米能级态密度
19.2648
总磁矩
8.1528
μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

Mg(HPd)2 NpH3 H2

计算时间

2025-05-27 03:22:04

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: agm007458205).

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 agm007458205
data_agm007458205
_cell_length_a     6.00003
_cell_length_b     6.00003
_cell_length_c     5.86810
_cell_angle_alpha  77.51212
_cell_angle_beta   102.48788
_cell_angle_gamma  80.42769
_cell_volume       196.28206
_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 0.59163 0.59163 0.25000 1.00000
  Mg2 Mg 0.40837 0.40837 0.75000 1.00000
  Np1 Np 0.17519 0.17519 0.25000 1.00000
  Np2 Np 0.82481 0.82481 0.75000 1.00000
  H1 H 0.54501 0.90454 0.37752 1.00000
  H2 H 0.90454 0.54501 0.12248 1.00000
  H3 H 0.45499 0.09546 0.62248 1.00000
  H4 H 0.09546 0.45499 0.87752 1.00000
  H5 H 0.84891 0.17576 0.45488 1.00000
  H6 H 0.17576 0.84891 0.04512 1.00000
  H7 H 0.15109 0.82424 0.54512 1.00000
  H8 H 0.82424 0.15109 0.95488 1.00000
  H9 H 0.46833 0.32145 0.12156 1.00000
  H10 H 0.32145 0.46833 0.37844 1.00000
  H11 H 0.53167 0.67855 0.87844 1.00000
  H12 H 0.67855 0.53167 0.62156 1.00000
  Pd1 Pd 0.93971 0.31574 0.67697 1.00000
  Pd2 Pd 0.31574 0.93971 0.82303 1.00000
  Pd3 Pd 0.06029 0.68426 0.32303 1.00000
  Pd4 Pd 0.68426 0.06029 0.17697 1.00000
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