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Mg2PaH8Pd

Alexandria ALEX

Alex-ID: agm007717367 · 空间群: P-1 (#2)

基础信息

化学式
Mg2PaH8Pd
Alex-ID
agm007717367
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
110.18
ų
晶胞参数 a
3.8954
Å
晶胞参数 b
4.0516
Å
晶胞参数 c
7.0049
Å
α 角
85.67
°
β 角
91.88
°
γ 角
89.83
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2PaH8Pd
Mg
2.00 · 16.7%
Pa
1.00 · 8.3%
H
8.00 · 66.7%
Pd
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1246
eV/atom
形成能
-0.2464
eV/atom
校正后总能量
-46.7552
eV
原始总能量
-46.7552
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0137
eV
费米能级态密度
4.2577
总磁矩
0.1173
μB

其他信息

原型 ID

ABC2D8_299_spg10

分解产物

MgH6 MgPd MgH2 PaH3

计算时间

2024-02-08 23:42:07

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: agm007717367).

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 agm007717367
data_agm007717367
_cell_length_a     3.89535
_cell_length_b     4.05157
_cell_length_c     7.00485
_cell_angle_alpha  85.67067
_cell_angle_beta   91.88390
_cell_angle_gamma  89.82656
_cell_volume       110.17595
_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 0.46771 0.54445 0.22005 1.00000
  Mg2 Mg 0.53229 0.45555 0.77995 1.00000
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  H1 H 0.01215 0.48016 0.64978 1.00000
  H2 H 0.75386 0.33289 0.03499 1.00000
  H3 H 0.74936 0.94662 0.78757 1.00000
  H4 H 0.98785 0.51984 0.35022 1.00000
  H5 H 0.24614 0.66711 0.96501 1.00000
  H6 H 0.25064 0.05338 0.21243 1.00000
  H7 H 0.50044 0.23246 0.51472 1.00000
  H8 H 0.49956 0.76754 0.48528 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
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