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MgCuH4Pd

Alexandria ALEX

Alex-ID: agm095347883 · 空间群: Cm (#8)

基础信息

化学式
MgCuH4Pd
Alex-ID
agm095347883
元素数
4
位点数
7
空间群
Cm (#8)
晶系
monoclinic
体积
67.40
ų
晶胞参数 a
3.6284
Å
晶胞参数 b
5.0921
Å
晶胞参数 c
4.7438
Å
α 角
59.18
°
β 角
67.50
°
γ 角
89.97
°

组成

元素组成(原子分数)
组成信息
化学式
MgCuH4Pd
Mg
1.00 · 14.3%
Cu
1.00 · 14.3%
H
4.00 · 57.1%
Pd
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0771
eV/atom
形成能
-0.1651
eV/atom
校正后总能量
-25.0618
eV
原始总能量
-25.0618
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
0.4014
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_4_spg216

分解产物

Mg(HPd)2 MgH6 Cu

计算时间

2025-05-26 22:52:02

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: agm095347883).

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 agm095347883
data_agm095347883
_cell_length_a     3.62842
_cell_length_b     5.09208
_cell_length_c     4.74385
_cell_angle_alpha  59.18176
_cell_angle_beta   67.50293
_cell_angle_gamma  89.97293
_cell_volume       67.39840
_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 0.64601 0.30519 0.42178 1.00000
  Cu1 Cu 0.86898 0.00050 0.97616 1.00000
  H1 H 0.87527 0.34309 0.96317 1.00000
  H2 H 0.61548 0.70485 0.48390 1.00000
  H3 H 0.33570 0.93835 0.04305 1.00000
  H4 H 0.06369 0.02372 0.58704 1.00000
  Pd1 Pd 0.09487 0.68430 0.52491 1.00000
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