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Mg2H5PdRh

Alexandria ALEX

Alex-ID: agm006969983 · 空间群: Cmc2_1 (#36)

基础信息

化学式
Mg2H5PdRh
Alex-ID
agm006969983
元素数
4
位点数
18
空间群
Cmc2_1 (#36)
晶系
orthorhombic
体积
195.03
ų
晶胞参数 a
7.7848
Å
晶胞参数 b
7.7848
Å
晶胞参数 c
8.8232
Å
α 角
90.00
°
β 角
90.00
°
γ 角
158.61
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2H5PdRh
Mg
4.00 · 22.2%
H
10.00 · 55.6%
Pd
2.00 · 11.1%
Rh
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1508
eV/atom
形成能
-0.2543
eV/atom
校正后总能量
-68.4420
eV
原始总能量
-68.4420
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0059
eV
费米能级态密度
1.7567
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_230_spg36

分解产物

Mg(HPd)2 Mg2H7Rh MgPd MgH2Rh

计算时间

2024-03-21 06:45:59

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: agm006969983).

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 agm006969983
data_agm006969983
_cell_length_a     7.78480
_cell_length_b     7.78480
_cell_length_c     8.82321
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.60827
_cell_volume       195.03275
_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 0.53260 0.46740 0.30122 1.00000
  Mg2 Mg 0.30973 0.69027 0.21405 1.00000
  Mg3 Mg 0.46740 0.53260 0.80122 1.00000
  Mg4 Mg 0.69027 0.30973 0.71405 1.00000
  H1 H 0.05676 0.94324 0.10952 1.00000
  H2 H 0.74596 0.25404 0.99329 1.00000
  H3 H 0.89790 0.10210 0.25885 1.00000
  H4 H 0.16886 0.83114 0.29395 1.00000
  H5 H 0.49761 0.50239 0.51439 1.00000
  H6 H 0.94324 0.05676 0.60952 1.00000
  H7 H 0.25404 0.74596 0.49329 1.00000
  H8 H 0.10210 0.89790 0.75885 1.00000
  H9 H 0.83114 0.16886 0.79395 1.00000
  H10 H 0.50239 0.49761 0.01439 1.00000
  Pd1 Pd 0.70190 0.29810 0.40535 1.00000
  Pd2 Pd 0.29810 0.70190 0.90535 1.00000
  Rh1 Rh 0.95241 0.04759 0.08533 1.00000
  Rh2 Rh 0.04759 0.95241 0.58533 1.00000
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