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Pa2H7Au

Alexandria ALEX

Alex-ID: agm006201249 · 空间群: C2/m (#12)

基础信息

化学式
Pa2H7Au
Alex-ID
agm006201249
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
106.41
ų
晶胞参数 a
4.1213
Å
晶胞参数 b
8.2432
Å
晶胞参数 c
4.0011
Å
α 角
75.94
°
β 角
60.97
°
γ 角
63.62
°

组成

元素组成(原子分数)
组成信息
化学式
Pa2H7Au
H
7.00 · 70.0%
Pa
2.00 · 20.0%
Au
1.00 · 10.0%

能量与稳定性

凸包上方能量
0.2145
eV/atom
形成能
-0.1702
eV/atom
校正后总能量
-46.6551
eV
原始总能量
-46.6551
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1132
eV
费米能级态密度
4.0837
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C7_804_spg12

分解产物

PaH4 PaAu4

计算时间

2024-01-02 10:15:01

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: agm006201249).

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 agm006201249
data_agm006201249
_cell_length_a     4.12129
_cell_length_b     8.24316
_cell_length_c     4.00111
_cell_angle_alpha  75.94116
_cell_angle_beta   60.96896
_cell_angle_gamma  63.61748
_cell_volume       106.40620
_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
  H1 H 0.50000 0.50000 0.50000 1.00000
  H2 H 0.45221 0.72216 0.17454 1.00000
  H3 H 0.54760 0.27764 0.34995 1.00000
  H4 H 0.45240 0.72236 0.65005 1.00000
  H5 H 0.08474 0.56155 0.17685 1.00000
  H6 H 0.91526 0.43845 0.82315 1.00000
  H7 H 0.54779 0.27784 0.82546 1.00000
  Pa1 Pa 0.95563 0.71390 0.66508 1.00000
  Pa2 Pa 0.04437 0.28610 0.33492 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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