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MgCu2H5Pd

Alexandria ALEX

Alex-ID: agm007139958 · 空间群: Cm (#8)

基础信息

化学式
MgCu2H5Pd
Alex-ID
agm007139958
元素数
4
位点数
9
空间群
Cm (#8)
晶系
monoclinic
体积
84.92
ų
晶胞参数 a
3.0260
Å
晶胞参数 b
4.5867
Å
晶胞参数 c
6.8111
Å
α 角
73.66
°
β 角
102.76
°
γ 角
108.96
°

组成

元素组成(原子分数)
组成信息
化学式
MgCu2H5Pd
Mg
1.00 · 11.1%
Cu
2.00 · 22.2%
H
5.00 · 55.6%
Pd
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.1438
eV/atom
形成能
-0.0479
eV/atom
校正后总能量
-31.7369
eV
原始总能量
-31.7369
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
1.2146
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_121_spg8

分解产物

CuH4 Mg(HPd)2 MgH6 Cu

计算时间

2025-05-27 00:06:28

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: agm007139958).

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 agm007139958
data_agm007139958
_cell_length_a     3.02604
_cell_length_b     4.58672
_cell_length_c     6.81111
_cell_angle_alpha  73.66148
_cell_angle_beta   102.75610
_cell_angle_gamma  108.96347
_cell_volume       84.91782
_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 0.07224 0.50436 0.91517 1.00000
  Cu1 Cu 0.51541 0.76139 0.54692 1.00000
  Cu2 Cu 0.20445 0.24444 0.44589 1.00000
  H1 H 0.32249 0.61730 0.31679 1.00000
  H2 H 0.40352 0.40222 0.67905 1.00000
  H3 H 0.12427 0.89266 0.63557 1.00000
  H4 H 0.61037 0.14203 0.35820 1.00000
  H5 H 0.82690 0.94194 0.98289 1.00000
  Pd1 Pd 0.42036 0.99368 0.11952 1.00000
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