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Mg2H6PdAu

Alexandria ALEX

Alex-ID: agm007407382 · 空间群: P1 (#1)

基础信息

化学式
Mg2H6PdAu
Alex-ID
agm007407382
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
105.80
ų
晶胞参数 a
4.4887
Å
晶胞参数 b
5.3972
Å
晶胞参数 c
5.2436
Å
α 角
77.85
°
β 角
66.35
°
γ 角
65.58
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2H6PdAu
Mg
2.00 · 20.0%
H
6.00 · 60.0%
Pd
1.00 · 10.0%
Au
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.1715
eV/atom
形成能
-0.1281
eV/atom
校正后总能量
-32.3792
eV
原始总能量
-32.3792
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
1.5755
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_1_spg225

分解产物

Mg6PdAu5 Mg(HPd)2 MgPdAu2 MgH6

计算时间

2025-05-27 03:07:57

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: agm007407382).

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 agm007407382
data_agm007407382
_cell_length_a     4.48872
_cell_length_b     5.39721
_cell_length_c     5.24356
_cell_angle_alpha  77.84807
_cell_angle_beta   66.35314
_cell_angle_gamma  65.57734
_cell_volume       105.80265
_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 0.69480 0.85803 0.70872 1.00000
  Mg2 Mg 0.28957 0.39788 0.03842 1.00000
  H1 H 0.58437 0.55161 0.68284 1.00000
  H2 H 0.82117 0.72072 0.10006 1.00000
  H3 H 0.52207 0.22934 0.37045 1.00000
  H4 H 0.13781 0.90121 0.37413 1.00000
  H5 H 0.24657 0.12713 0.87995 1.00000
  H6 H 0.77366 0.12523 0.85467 1.00000
  Pd1 Pd 0.92563 0.01127 0.12741 1.00000
  Au1 Au 0.50332 0.57655 0.36935 1.00000
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