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MgMn(H3Pd)2

Alexandria ALEX

Alex-ID: agm007704153 · 空间群: C2/c (#15)

基础信息

化学式
MgMn(H3Pd)2
Alex-ID
agm007704153
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
163.22
ų
晶胞参数 a
5.7210
Å
晶胞参数 b
5.7210
Å
晶胞参数 c
5.1108
Å
α 角
82.61
°
β 角
82.61
°
γ 角
96.09
°

组成

元素组成(原子分数)
组成信息
化学式
MgMn(H3Pd)2
Mg
2.00 · 10.0%
Mn
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
0.1065
eV/atom
形成能
-0.1428
eV/atom
校正后总能量
-84.0316
eV
原始总能量
-84.0316
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0203
eV
费米能级态密度
5.0192
总磁矩
4.1844
μB

其他信息

原型 ID

ABC2D6_420_spg15

分解产物

Mg(HPd)2 MnH2 H2

计算时间

2024-02-07 23:13:46

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: agm007704153).

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 agm007704153
data_agm007704153
_cell_length_a     5.72098
_cell_length_b     5.72098
_cell_length_c     5.11081
_cell_angle_alpha  82.61108
_cell_angle_beta   82.61108
_cell_angle_gamma  96.08831
_cell_volume       163.22477
_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 0.18156 0.81844 0.25000 1.00000
  Mg2 Mg 0.81844 0.18156 0.75000 1.00000
  Mn1 Mn 0.58558 0.41442 0.25000 1.00000
  Mn2 Mn 0.41442 0.58558 0.75000 1.00000
  H1 H 0.61695 0.15016 0.12608 1.00000
  H2 H 0.84984 0.38305 0.37392 1.00000
  H3 H 0.38305 0.84984 0.87392 1.00000
  H4 H 0.15016 0.61695 0.62608 1.00000
  H5 H 0.81126 0.68119 0.18433 1.00000
  H6 H 0.31881 0.18874 0.31567 1.00000
  H7 H 0.18874 0.31881 0.81567 1.00000
  H8 H 0.68119 0.81126 0.68433 1.00000
  H9 H 0.47297 0.65552 0.40297 1.00000
  H10 H 0.34448 0.52703 0.09703 1.00000
  H11 H 0.52703 0.34448 0.59703 1.00000
  H12 H 0.65552 0.47297 0.90297 1.00000
  Pd1 Pd 0.91949 0.70667 0.83448 1.00000
  Pd2 Pd 0.29333 0.08051 0.66552 1.00000
  Pd3 Pd 0.08051 0.29333 0.16552 1.00000
  Pd4 Pd 0.70667 0.91949 0.33448 1.00000
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