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PaH4Au

Alexandria ALEX

Alex-ID: agm007362828 · 空间群: P2_1/m (#11)

基础信息

化学式
PaH4Au
Alex-ID
agm007362828
元素数
3
位点数
12
空间群
P2_1/m (#11)
晶系
monoclinic
体积
120.18
ų
晶胞参数 a
5.2907
Å
晶胞参数 b
3.6901
Å
晶胞参数 c
6.3266
Å
α 角
76.66
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PaH4Au
Pa
2.00 · 16.7%
H
8.00 · 66.7%
Au
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0835
eV/atom
形成能
-0.2419
eV/atom
校正后总能量
-54.3726
eV
原始总能量
-54.3726
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2925
eV
费米能级态密度
1.7415
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_999_spg11

分解产物

PaH4 Au

计算时间

2024-02-09 02:52:37

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: agm007362828).

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 agm007362828
data_agm007362828
_cell_length_a     5.29070
_cell_length_b     3.69008
_cell_length_c     6.32661
_cell_angle_alpha  76.66300
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       120.18415
_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 0.25000 0.83680 0.82752 1.00000
  Pa2 Pa 0.75000 0.16320 0.17248 1.00000
  H1 H 0.92690 0.71871 0.04400 1.00000
  H2 H 0.42690 0.28129 0.95600 1.00000
  H3 H 0.57310 0.71871 0.04400 1.00000
  H4 H 0.07310 0.28129 0.95600 1.00000
  H5 H 0.75000 0.59118 0.34948 1.00000
  H6 H 0.25000 0.40882 0.65052 1.00000
  H7 H 0.00000 0.00000 0.50000 1.00000
  H8 H 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.25000 0.71402 0.34078 1.00000
  Au2 Au 0.75000 0.28598 0.65922 1.00000
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