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MgNp(H2Pd)4

Alexandria ALEX

Alex-ID: agm006916631 · 空间群: R3m (#160)

基础信息

化学式
MgNp(H2Pd)4
Alex-ID
agm006916631
元素数
4
位点数
14
空间群
R3m (#160)
晶系
trigonal
体积
138.87
ų
晶胞参数 a
5.6737
Å
晶胞参数 b
5.6737
Å
晶胞参数 c
5.6873
Å
α 角
63.27
°
β 角
116.73
°
γ 角
116.69
°

组成

元素组成(原子分数)
组成信息
化学式
MgNp(H2Pd)4
Mg
1.00 · 7.1%
Np
1.00 · 7.1%
H
8.00 · 57.1%
Pd
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.1752
eV/atom
形成能
-0.1436
eV/atom
校正后总能量
-63.2352
eV
原始总能量
-63.2352
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
12.9570
总磁矩
4.0134
μB

其他信息

原型 ID

ABC4D8_82_spg160

分解产物

MgH2Pd3 H4Pd NpH3 HPd

计算时间

2025-05-28 05:06:28

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: agm006916631).

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 agm006916631
data_agm006916631
_cell_length_a     5.67365
_cell_length_b     5.67365
_cell_length_c     5.68730
_cell_angle_alpha  63.26846
_cell_angle_beta   116.73154
_cell_angle_gamma  116.69155
_cell_volume       138.86527
_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 0.99569 0.00431 0.00258 1.00000
  Np1 Np 0.39523 0.60477 0.60297 1.00000
  H1 H 0.22704 0.17813 0.77273 1.00000
  H2 H 0.82187 0.77296 0.77273 1.00000
  H3 H 0.22684 0.77316 0.17677 1.00000
  H4 H 0.22686 0.77314 0.77399 1.00000
  H5 H 0.72104 0.75501 0.27922 1.00000
  H6 H 0.24499 0.27896 0.27922 1.00000
  H7 H 0.72054 0.27946 0.75607 1.00000
  H8 H 0.76766 0.23234 0.23153 1.00000
  Pd1 Pd 0.63206 0.36794 0.37230 1.00000
  Pd2 Pd 0.00457 0.48820 0.99557 1.00000
  Pd3 Pd 0.51180 0.99543 0.99557 1.00000
  Pd4 Pd 0.00520 0.99480 0.48731 1.00000
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