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NaPr(AlH3)2

Alexandria ALEX

Alex-ID: agm007461848 · 空间群: C2/c (#15)

基础信息

化学式
NaPr(AlH3)2
Alex-ID
agm007461848
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
226.24
ų
晶胞参数 a
6.3014
Å
晶胞参数 b
6.3014
Å
晶胞参数 c
6.1460
Å
α 角
77.49
°
β 角
102.51
°
γ 角
79.96
°

组成

元素组成(原子分数)
组成信息
化学式
NaPr(AlH3)2
Na
2.00 · 10.0%
Pr
2.00 · 10.0%
Al
4.00 · 20.0%
H
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1247
eV/atom
形成能
-0.2452
eV/atom
校正后总能量
-70.9696
eV
原始总能量
-70.9696
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0813
eV
费米能级态密度
2.3102
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

Na5Al3H14 NaAlH4 PrH3 Al

计算时间

2025-05-27 03:38:58

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: agm007461848).

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 agm007461848
data_agm007461848
_cell_length_a     6.30140
_cell_length_b     6.30140
_cell_length_c     6.14597
_cell_angle_alpha  77.49249
_cell_angle_beta   102.50751
_cell_angle_gamma  79.95580
_cell_volume       226.23893
_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
  Na1 Na 0.56263 0.56263 0.75000 1.00000
  Na2 Na 0.43737 0.43737 0.25000 1.00000
  Pr1 Pr 0.15676 0.15676 0.75000 1.00000
  Pr2 Pr 0.84324 0.84324 0.25000 1.00000
  Al1 Al 0.96936 0.34001 0.17914 1.00000
  Al2 Al 0.34001 0.96936 0.32086 1.00000
  Al3 Al 0.03064 0.65999 0.82086 1.00000
  Al4 Al 0.65999 0.03064 0.67914 1.00000
  H1 H 0.53737 0.90007 0.87986 1.00000
  H2 H 0.90007 0.53737 0.62014 1.00000
  H3 H 0.46263 0.09993 0.12014 1.00000
  H4 H 0.09993 0.46263 0.37986 1.00000
  H5 H 0.82436 0.13727 0.89603 1.00000
  H6 H 0.13727 0.82436 0.60397 1.00000
  H7 H 0.17564 0.86273 0.10397 1.00000
  H8 H 0.86273 0.17564 0.39603 1.00000
  H9 H 0.46820 0.27950 0.63406 1.00000
  H10 H 0.27950 0.46820 0.86594 1.00000
  H11 H 0.53180 0.72050 0.36594 1.00000
  H12 H 0.72050 0.53180 0.13406 1.00000
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