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Mg2H3Pd

Alexandria ALEX

Alex-ID: agm007376498 · 空间群: Immm (#71)

基础信息

化学式
Mg2H3Pd
Alex-ID
agm007376498
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
141.31
ų
晶胞参数 a
6.7651
Å
晶胞参数 b
6.7651
Å
晶胞参数 c
6.7651
Å
α 角
151.91
°
β 角
95.76
°
γ 角
91.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2H3Pd
Mg
4.00 · 33.3%
H
6.00 · 50.0%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1411
eV/atom
形成能
-0.2601
eV/atom
校正后总能量
-39.3241
eV
原始总能量
-39.3241
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1064
eV
费米能级态密度
1.6507
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_1259_spg12

分解产物

MgH6 MgH2 MgPd

计算时间

2025-05-26 21:11:55

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: agm007376498).

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 agm007376498
data_agm007376498
_cell_length_a     6.76514
_cell_length_b     6.76514
_cell_length_c     6.76514
_cell_angle_alpha  151.90623
_cell_angle_beta   95.76064
_cell_angle_gamma  90.99981
_cell_volume       141.30798
_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 0.69712 0.50000 0.19712 1.00000
  Mg2 Mg 0.30288 0.50000 0.80288 1.00000
  Mg3 Mg 0.15627 0.15627 0.00000 1.00000
  Mg4 Mg 0.84373 0.84373 0.00000 1.00000
  H1 H 0.08909 0.72869 0.36039 1.00000
  H2 H 0.85866 0.00000 0.85866 1.00000
  H3 H 0.63170 0.27131 0.36039 1.00000
  H4 H 0.36830 0.72869 0.63961 1.00000
  H5 H 0.14134 0.00000 0.14134 1.00000
  H6 H 0.91091 0.27131 0.63961 1.00000
  Pd1 Pd 0.64178 0.14178 0.50000 1.00000
  Pd2 Pd 0.35822 0.85822 0.50000 1.00000
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