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Mg(H5Pd2)2

Alexandria ALEX

Alex-ID: agm006525428 · 空间群: C2/m (#12)

基础信息

化学式
Mg(H5Pd2)2
Alex-ID
agm006525428
元素数
3
位点数
15
空间群
C2/m (#12)
晶系
monoclinic
体积
141.27
ų
晶胞参数 a
2.9180
Å
晶胞参数 b
4.4373
Å
晶胞参数 c
11.8691
Å
α 角
93.79
°
β 角
75.40
°
γ 角
108.20
°

组成

元素组成(原子分数)
组成信息
化学式
Mg(H5Pd2)2
Mg
1.00 · 6.7%
H
10.00 · 66.7%
Pd
4.00 · 26.7%

能量与稳定性

凸包上方能量
0.1235
eV/atom
形成能
-0.0883
eV/atom
校正后总能量
-56.0885
eV
原始总能量
-56.0885
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0996
eV
费米能级态密度
1.1368
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C10_37_spg12

分解产物

H4Pd Mg(HPd)2

计算时间

2024-02-26 10:33:56

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: agm006525428).

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 agm006525428
data_agm006525428
_cell_length_a     2.91801
_cell_length_b     4.43726
_cell_length_c     11.86906
_cell_angle_alpha  93.79360
_cell_angle_beta   75.40348
_cell_angle_gamma  108.19536
_cell_volume       141.27052
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.85328 0.07923 0.17966 1.00000
  H2 H 0.24919 0.62163 0.55729 1.00000
  H3 H 0.07752 0.86553 0.35024 1.00000
  H4 H 0.69569 0.29925 0.94846 1.00000
  H5 H 0.44155 0.41721 0.76249 1.00000
  H6 H 0.30431 0.70075 0.05154 1.00000
  H7 H 0.75081 0.37837 0.44271 1.00000
  H8 H 0.55845 0.58279 0.23751 1.00000
  H9 H 0.14672 0.92077 0.82034 1.00000
  H10 H 0.92248 0.13447 0.64976 1.00000
  Pd1 Pd 0.78418 0.17046 0.80206 1.00000
  Pd2 Pd 0.59411 0.38991 0.60118 1.00000
  Pd3 Pd 0.40589 0.61009 0.39882 1.00000
  Pd4 Pd 0.21582 0.82954 0.19794 1.00000
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