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PrMn(AlH3)2

Alexandria ALEX

Alex-ID: agm007455910 · 空间群: C2/c (#15)

基础信息

化学式
PrMn(AlH3)2
Alex-ID
agm007455910
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
209.07
ų
晶胞参数 a
6.6377
Å
晶胞参数 b
6.6377
Å
晶胞参数 c
6.2321
Å
α 角
60.76
°
β 角
60.76
°
γ 角
76.64
°

组成

元素组成(原子分数)
组成信息
化学式
PrMn(AlH3)2
Pr
2.00 · 10.0%
Mn
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
0.0914
eV/atom
形成能
-0.2961
eV/atom
校正后总能量
-87.6885
eV
原始总能量
-87.6885
eV

电子结构

间接带隙
0.0661
eV
直接带隙
0.1846
eV
费米能级态密度
1.5676
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D6_520_spg15

分解产物

PrH3 PrMnH6 MnAl2H7 Mn4Al11

计算时间

2024-03-15 20:16:30.036666

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: agm007455910).

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 agm007455910
data_agm007455910
_cell_length_a     6.63768
_cell_length_b     6.63768
_cell_length_c     6.23205
_cell_angle_alpha  60.76351
_cell_angle_beta   60.76351
_cell_angle_gamma  76.63568
_cell_volume       209.06656
_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 0.66746 0.33254 0.75000 1.00000
  Pr2 Pr 0.33254 0.66746 0.25000 1.00000
  Mn1 Mn 0.28899 0.71101 0.75000 1.00000
  Mn2 Mn 0.71101 0.28899 0.25000 1.00000
  Al1 Al 0.11809 0.32810 0.96640 1.00000
  Al2 Al 0.67190 0.88191 0.53360 1.00000
  Al3 Al 0.88191 0.67190 0.03360 1.00000
  Al4 Al 0.32810 0.11809 0.46640 1.00000
  H1 H 0.14868 0.86342 0.91889 1.00000
  H2 H 0.13658 0.85132 0.58111 1.00000
  H3 H 0.85132 0.13658 0.08111 1.00000
  H4 H 0.86342 0.14868 0.41889 1.00000
  H5 H 0.10511 0.30673 0.54529 1.00000
  H6 H 0.69327 0.89489 0.95471 1.00000
  H7 H 0.89489 0.69327 0.45471 1.00000
  H8 H 0.30673 0.10511 0.04529 1.00000
  H9 H 0.48333 0.31908 0.50519 1.00000
  H10 H 0.68092 0.51667 0.99481 1.00000
  H11 H 0.51667 0.68092 0.49481 1.00000
  H12 H 0.31908 0.48333 0.00519 1.00000
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