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PrH5Au

Alexandria ALEX

Alex-ID: agm007357236 · 空间群: P-1 (#2)

基础信息

化学式
PrH5Au
Alex-ID
agm007357236
元素数
3
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
147.50
ų
晶胞参数 a
4.7776
Å
晶胞参数 b
4.2740
Å
晶胞参数 c
8.3367
Å
α 角
60.11
°
β 角
88.18
°
γ 角
88.50
°

组成

元素组成(原子分数)
组成信息
化学式
PrH5Au
Pr
2.00 · 14.3%
H
10.00 · 71.4%
Au
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1702
eV/atom
形成能
-0.2159
eV/atom
校正后总能量
-51.5426
eV
原始总能量
-51.5426
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2662
eV
费米能级态密度
1.7226
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_2118_spg2

分解产物

H6Au PrH3 Pr14Au51

计算时间

2024-02-08 01:04:20

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: agm007357236).

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 agm007357236
data_agm007357236
_cell_length_a     4.77759
_cell_length_b     4.27404
_cell_length_c     8.33673
_cell_angle_alpha  60.10821
_cell_angle_beta   88.17597
_cell_angle_gamma  88.49899
_cell_volume       147.50106
_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
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  H1 H 0.74946 0.47522 0.71476 1.00000
  H2 H 0.50067 0.08124 0.62152 1.00000
  H3 H 0.89606 0.34027 0.16174 1.00000
  H4 H 0.03609 0.33936 0.66456 1.00000
  H5 H 0.49171 0.21495 0.98103 1.00000
  H6 H 0.50829 0.78505 0.01897 1.00000
  H7 H 0.96391 0.66064 0.33544 1.00000
  H8 H 0.10394 0.65973 0.83826 1.00000
  H9 H 0.49933 0.91876 0.37848 1.00000
  H10 H 0.25054 0.52478 0.28524 1.00000
  Au1 Au 0.48434 0.65076 0.79373 1.00000
  Au2 Au 0.51566 0.34924 0.20627 1.00000
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