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Pr12Ga3H5

Alexandria ALEX

Alex-ID: agm001254530 · 空间群: Ia-3d (#230)

Alexandria Database API

基础信息

化学式
Pr12Ga3H5
Alex-ID
agm001254530
元素数
3
位点数
80
空间群
Ia-3d (#230)
晶系
cubic
体积
2,052.55
ų
晶胞参数 a
13.8667
Å
晶胞参数 b
13.8667
Å
晶胞参数 c
13.8667
Å
α 角
109.47
°
β 角
109.47
°
γ 角
109.47
°

组成

元素组成（原子分数）
组成信息
化学式
Pr12Ga3H5
Ga
12.00 · 15.0%
H
20.00 · 25.0%
Pr
48.00 · 60.0%

能量与稳定性

凸包上方能量
0.1361
eV/atom
形成能
-0.3074
eV/atom
校正后总能量
-355.3684
eV
原始总能量
-355.3684
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
91.3515
总磁矩
0.0003
μB

其他信息

原型 ID

A3B5C12_37_spg230

分解产物

Pr5Ga3 Pr PrH2

计算时间

2021-07-04 06:12:55.385059

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: agm001254530).

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 agm001254530
data_agm001254530
_cell_length_a     13.86667
_cell_length_b     13.86667
_cell_length_c     13.86667
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       2052.55410
_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
  Ga1 Ga 0.75000 0.37500 0.12500 1.00000
  Ga2 Ga 0.87500 0.75000 0.12500 1.00000
  Ga3 Ga 0.37500 0.75000 0.62500 1.00000
  Ga4 Ga 0.25000 0.12500 0.37500 1.00000
  Ga5 Ga 0.87500 0.12500 0.25000 1.00000
  Ga6 Ga 0.37500 0.62500 0.25000 1.00000
  Ga7 Ga 0.62500 0.37500 0.75000 1.00000
  Ga8 Ga 0.12500 0.87500 0.75000 1.00000
  Ga9 Ga 0.75000 0.87500 0.62500 1.00000
  Ga10 Ga 0.62500 0.25000 0.37500 1.00000
  Ga11 Ga 0.12500 0.25000 0.87500 1.00000
  Ga12 Ga 0.25000 0.62500 0.87500 1.00000
  H1 H 0.12500 0.37500 0.25000 1.00000
  H2 H 0.00000 0.50000 0.00000 1.00000
  H3 H 0.00000 0.00000 0.00000 1.00000
  H4 H 0.37500 0.25000 0.12500 1.00000
  H5 H 0.50000 0.00000 0.50000 1.00000
  H6 H 0.50000 0.50000 0.00000 1.00000
  H7 H 0.12500 0.75000 0.37500 1.00000
  H8 H 0.75000 0.12500 0.87500 1.00000
  H9 H 0.75000 0.62500 0.37500 1.00000
  H10 H 0.37500 0.12500 0.75000 1.00000
  H11 H 0.62500 0.87500 0.25000 1.00000
  H12 H 0.50000 0.50000 0.50000 1.00000
  H13 H 0.50000 0.00000 0.00000 1.00000
  H14 H 0.00000 0.00000 0.50000 1.00000
  H15 H 0.25000 0.37500 0.62500 1.00000
  H16 H 0.25000 0.87500 0.12500 1.00000
  H17 H 0.00000 0.50000 0.50000 1.00000
  H18 H 0.87500 0.25000 0.62500 1.00000
  H19 H 0.62500 0.75000 0.87500 1.00000
  H20 H 0.87500 0.62500 0.75000 1.00000
  Pr1 Pr 0.71109 0.11421 0.02196 1.00000
  Pr2 Pr 0.31087 0.52196 0.40776 1.00000
  Pr3 Pr 0.97804 0.38579 0.28891 1.00000
  Pr4 Pr 0.52196 0.21109 0.11421 1.00000
  Pr5 Pr 0.59688 0.71109 0.68913 1.00000
  Pr6 Pr 0.97804 0.59224 0.18913 1.00000
  Pr7 Pr 0.31087 0.78891 0.40312 1.00000
  Pr8 Pr 0.09224 0.90312 0.11421 1.00000
  Pr9 Pr 0.59224 0.97804 0.68913 1.00000
  Pr10 Pr 0.71109 0.59688 0.18913 1.00000
  Pr11 Pr 0.78891 0.47804 0.38579 1.00000
  Pr12 Pr 0.81087 0.90776 0.02196 1.00000
  Pr13 Pr 0.11421 0.71109 0.52196 1.00000
  Pr14 Pr 0.38579 0.40776 0.09688 1.00000
  Pr15 Pr 0.09688 0.90776 0.38579 1.00000
  Pr16 Pr 0.40312 0.11421 0.59224 1.00000
  Pr17 Pr 0.09688 0.18913 0.21109 1.00000
  Pr18 Pr 0.47804 0.68913 0.09224 1.00000
  Pr19 Pr 0.81087 0.90312 0.28891 1.00000
  Pr20 Pr 0.11421 0.40312 0.09224 1.00000
  Pr21 Pr 0.38579 0.97804 0.78891 1.00000
  Pr22 Pr 0.59224 0.61421 0.40312 1.00000
  Pr23 Pr 0.90776 0.81087 0.52196 1.00000
  Pr24 Pr 0.78891 0.31087 0.90312 1.00000
  Pr25 Pr 0.40776 0.38579 0.59688 1.00000
  Pr26 Pr 0.09224 0.18913 0.47804 1.00000
  Pr27 Pr 0.21109 0.68913 0.09688 1.00000
  Pr28 Pr 0.18913 0.09688 0.71109 1.00000
  Pr29 Pr 0.61421 0.02196 0.21109 1.00000
  Pr30 Pr 0.88579 0.59688 0.90776 1.00000
  Pr31 Pr 0.52196 0.31087 0.90776 1.00000
  Pr32 Pr 0.59688 0.88579 0.40776 1.00000
  Pr33 Pr 0.90312 0.81087 0.78891 1.00000
  Pr34 Pr 0.90312 0.09224 0.61421 1.00000
  Pr35 Pr 0.88579 0.28891 0.47804 1.00000
  Pr36 Pr 0.18913 0.09224 0.97804 1.00000
  Pr37 Pr 0.61421 0.59224 0.90312 1.00000
  Pr38 Pr 0.40776 0.02196 0.31087 1.00000
  Pr39 Pr 0.28891 0.40312 0.81087 1.00000
  Pr40 Pr 0.21109 0.52196 0.61421 1.00000
  Pr41 Pr 0.90776 0.09688 0.88579 1.00000
  Pr42 Pr 0.68913 0.21109 0.59688 1.00000
  Pr43 Pr 0.47804 0.78891 0.88579 1.00000
  Pr44 Pr 0.02196 0.40776 0.81087 1.00000
  Pr45 Pr 0.40312 0.28891 0.31087 1.00000
  Pr46 Pr 0.02196 0.61421 0.71109 1.00000
  Pr47 Pr 0.68913 0.47804 0.59224 1.00000
  Pr48 Pr 0.28891 0.88579 0.97804 1.00000
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