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Pr(H2Au)4

Alexandria ALEX

Alex-ID: agm006508697 · 空间群: P1 (#1)

基础信息

化学式
Pr(H2Au)4
Alex-ID
agm006508697
元素数
3
位点数
13
空间群
P1 (#1)
晶系
triclinic
体积
179.17
ų
晶胞参数 a
5.1866
Å
晶胞参数 b
6.5599
Å
晶胞参数 c
6.2820
Å
α 角
122.81
°
β 角
87.73
°
γ 角
88.29
°

组成

元素组成(原子分数)
组成信息
化学式
Pr(H2Au)4
Pr
1.00 · 7.7%
H
8.00 · 61.5%
Au
4.00 · 30.8%

能量与稳定性

凸包上方能量
0.1561
eV/atom
形成能
-0.0804
eV/atom
校正后总能量
-44.8563
eV
原始总能量
-44.8563
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.1194
总磁矩
0.0000
μB

其他信息

原型 ID

AB4C8_1021_spg1

分解产物

H6Au PrH3 Pr14Au51

计算时间

2025-05-27 08:49:43

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: agm006508697).

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 agm006508697
data_agm006508697
_cell_length_a     5.18665
_cell_length_b     6.55990
_cell_length_c     6.28203
_cell_angle_alpha  122.80626
_cell_angle_beta   87.72718
_cell_angle_gamma  88.28966
_cell_volume       179.17225
_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 0.49200 0.63781 0.99051 1.00000
  H1 H 0.31185 0.41919 0.56371 1.00000
  H2 H 0.68792 0.46380 0.21621 1.00000
  H3 H 0.25140 0.02562 0.16895 1.00000
  H4 H 0.75085 0.24284 0.64685 1.00000
  H5 H 0.28148 0.27573 0.90288 1.00000
  H6 H 0.98204 0.66140 0.03798 1.00000
  H7 H 0.70165 0.88807 0.87129 1.00000
  H8 H 0.25772 0.86261 0.43920 1.00000
  Au1 Au 0.97776 0.93922 0.01951 1.00000
  Au2 Au 0.30974 0.64036 0.51343 1.00000
  Au3 Au 0.51374 0.05962 0.57260 1.00000
  Au4 Au 0.98185 0.38373 0.05688 1.00000
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