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PaAl(H4Pd)2

Alexandria ALEX

Alex-ID: agm007183443 · 空间群: P-1 (#2)

基础信息

化学式
PaAl(H4Pd)2
Alex-ID
agm007183443
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
105.76
ų
晶胞参数 a
4.2541
Å
晶胞参数 b
5.0223
Å
晶胞参数 c
6.4243
Å
α 角
57.77
°
β 角
71.98
°
γ 角
66.66
°

组成

元素组成(原子分数)
组成信息
化学式
PaAl(H4Pd)2
Pa
1.00 · 8.3%
Al
1.00 · 8.3%
H
8.00 · 66.7%
Pd
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1877
eV/atom
形成能
-0.1796
eV/atom
校正后总能量
-51.7029
eV
原始总能量
-51.7029
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0054
eV
费米能级态密度
3.6952
总磁矩
0.2458
μB

其他信息

原型 ID

ABC2D8_328_spg12

分解产物

PaH4 AlPd2 H2

计算时间

2024-01-28 11:47:38.057520

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: agm007183443).

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 agm007183443
data_agm007183443
_cell_length_a     4.25411
_cell_length_b     5.02227
_cell_length_c     6.42434
_cell_angle_alpha  57.77032
_cell_angle_beta   71.98022
_cell_angle_gamma  66.66247
_cell_volume       105.75633
_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
  Pa1 Pa 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.10333 0.32133 0.45276 1.00000
  H2 H 0.18037 0.94732 0.23551 1.00000
  H3 H 0.89667 0.67867 0.54724 1.00000
  H4 H 0.65711 0.92837 0.23144 1.00000
  H5 H 0.34289 0.07163 0.76856 1.00000
  H6 H 0.68406 0.40355 0.16491 1.00000
  H7 H 0.31594 0.59645 0.83509 1.00000
  H8 H 0.81963 0.05268 0.76449 1.00000
  Pd1 Pd 0.24558 0.34791 0.16365 1.00000
  Pd2 Pd 0.75442 0.65209 0.83635 1.00000
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