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Mg2H8PdRh

Alexandria ALEX

Alex-ID: agm007242553 · 空间群: P1 (#1)

基础信息

化学式
Mg2H8PdRh
Alex-ID
agm007242553
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
109.11
ų
晶胞参数 a
4.5582
Å
晶胞参数 b
4.7368
Å
晶胞参数 c
6.5200
Å
α 角
98.80
°
β 角
107.91
°
γ 角
119.04
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2H8PdRh
Mg
2.00 · 16.7%
H
8.00 · 66.7%
Pd
1.00 · 8.3%
Rh
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0606
eV/atom
形成能
-0.2606
eV/atom
校正后总能量
-44.7791
eV
原始总能量
-44.7791
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
0.7444
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_363_spg12

分解产物

MgH5Rh2 Mg2H7Rh H4Pd MgH2Pd3

计算时间

2025-05-29 08:17:27

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: agm007242553).

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 agm007242553
data_agm007242553
_cell_length_a     4.55822
_cell_length_b     4.73679
_cell_length_c     6.51999
_cell_angle_alpha  98.80405
_cell_angle_beta   107.90587
_cell_angle_gamma  119.03926
_cell_volume       109.11132
_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 0.19408 0.60095 0.28873 1.00000
  Mg2 Mg 0.78519 0.34788 0.71850 1.00000
  H1 H 0.35853 0.42369 0.68792 1.00000
  H2 H 0.91308 0.93983 0.72014 1.00000
  H3 H 0.17193 0.75978 0.00359 1.00000
  H4 H 0.66169 0.61508 0.30545 1.00000
  H5 H 0.19746 0.13448 0.30218 1.00000
  H6 H 0.75171 0.17725 0.99566 1.00000
  H7 H 0.26694 0.86849 0.58745 1.00000
  H8 H 0.73955 0.15521 0.40053 1.00000
  Pd1 Pd 0.94900 0.95820 0.99817 1.00000
  Rh1 Rh 0.01084 0.01915 0.49167 1.00000
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