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Mg2MnH6Pd

Alexandria ALEX

Alex-ID: agm007407440 · 空间群: Cm (#8)

基础信息

化学式
Mg2MnH6Pd
Alex-ID
agm007407440
元素数
4
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
84.45
ų
晶胞参数 a
5.1176
Å
晶胞参数 b
4.8654
Å
晶胞参数 c
4.8652
Å
α 角
81.10
°
β 角
122.58
°
γ 角
122.57
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2MnH6Pd
Mg
2.00 · 20.0%
Mn
1.00 · 10.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1002
eV/atom
形成能
-0.2098
eV/atom
校正后总能量
-39.0879
eV
原始总能量
-39.0879
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0455
eV
费米能级态密度
3.1136
总磁矩
1.0055
μB

其他信息

原型 ID

ABC2D6_379_spg139

分解产物

Mg(HPd)2 MnH2 MgH6 Mg3MnH7

计算时间

2025-05-27 03:05:50

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: agm007407440).

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 agm007407440
data_agm007407440
_cell_length_a     5.11755
_cell_length_b     4.86542
_cell_length_c     4.86523
_cell_angle_alpha  81.09597
_cell_angle_beta   122.57789
_cell_angle_gamma  122.57077
_cell_volume       84.45433
_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 0.47907 0.28062 0.75950 1.00000
  Mg2 Mg 0.47938 0.76011 0.28011 1.00000
  Mn1 Mn 0.98216 0.96941 0.96913 1.00000
  H1 H 0.93660 0.65575 0.18068 1.00000
  H2 H 0.62325 0.93410 0.93354 1.00000
  H3 H 0.93666 0.18144 0.65584 1.00000
  H4 H 0.14031 0.25283 0.25234 1.00000
  H5 H 0.42015 0.15769 0.15725 1.00000
  H6 H 0.85292 0.68419 0.68357 1.00000
  Pd1 Pd 0.14745 0.62781 0.62701 1.00000
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