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Mg2H7Pd2

Alexandria ALEX

Alex-ID: agm007250862 · 空间群: P-1 (#2)

基础信息

化学式
Mg2H7Pd2
Alex-ID
agm007250862
元素数
3
位点数
11
空间群
P-1 (#2)
晶系
triclinic
体积
127.09
ų
晶胞参数 a
3.0418
Å
晶胞参数 b
4.7756
Å
晶胞参数 c
8.8191
Å
α 角
92.38
°
β 角
83.20
°
γ 角
89.74
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2H7Pd2
Mg
2.00 · 18.2%
H
7.00 · 63.6%
Pd
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.0590
eV/atom
形成能
-0.2445
eV/atom
校正后总能量
-38.9430
eV
原始总能量
-38.9430
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
1.2344
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C7_1898_spg2

分解产物

MgH6 Mg(HPd)2 MgPd

计算时间

2025-05-28 03:27:00

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: agm007250862).

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 agm007250862
data_agm007250862
_cell_length_a     3.04180
_cell_length_b     4.77564
_cell_length_c     8.81912
_cell_angle_alpha  92.38391
_cell_angle_beta   83.19653
_cell_angle_gamma  89.73939
_cell_volume       127.09319
_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 0.44905 0.77562 0.14540 1.00000
  Mg2 Mg 0.55354 0.22313 0.85457 1.00000
  H1 H 0.91187 0.61132 0.25362 1.00000
  H2 H 0.99840 0.95004 0.53046 1.00000
  H3 H 0.09101 0.38747 0.74640 1.00000
  H4 H 0.98824 0.05566 0.46969 1.00000
  H5 H 0.57886 0.82154 0.77194 1.00000
  H6 H 0.00159 0.99936 0.99996 1.00000
  H7 H 0.42434 0.17709 0.22798 1.00000
  Pd1 Pd 0.95356 0.29384 0.13929 1.00000
  Pd2 Pd 0.04955 0.70493 0.86068 1.00000
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