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PmAl3H8

Alexandria ALEX

Alex-ID: agm007176311 · 空间群: R-3 (#148)

基础信息

化学式
PmAl3H8
Alex-ID
agm007176311
元素数
3
位点数
12
空间群
R-3 (#148)
晶系
trigonal
体积
116.59
ų
晶胞参数 a
8.4609
Å
晶胞参数 b
8.4609
Å
晶胞参数 c
8.4609
Å
α 角
27.83
°
β 角
27.83
°
γ 角
27.83
°

组成

元素组成(原子分数)
组成信息
化学式
PmAl3H8
Pm
1.00 · 8.3%
Al
3.00 · 25.0%
H
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.2643
eV/atom
形成能
-0.0260
eV/atom
校正后总能量
-42.2177
eV
原始总能量
-42.2177
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
2.8118
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C8_226_spg148

分解产物

PmH3 AlH3 Al

计算时间

2024-01-28 09:43:38.851015

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: agm007176311).

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 agm007176311
data_agm007176311
_cell_length_a     8.46093
_cell_length_b     8.46093
_cell_length_c     8.46093
_cell_angle_alpha  27.83253
_cell_angle_beta   27.83253
_cell_angle_gamma  27.83253
_cell_volume       116.58958
_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
  Pm1 Pm 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.73526 0.73526 0.73526 1.00000
  Al3 Al 0.26474 0.26474 0.26474 1.00000
  H1 H 0.81999 0.81999 0.81999 1.00000
  H2 H 0.35411 0.14821 0.75245 1.00000
  H3 H 0.18001 0.18001 0.18001 1.00000
  H4 H 0.14821 0.75245 0.35411 1.00000
  H5 H 0.85179 0.24755 0.64589 1.00000
  H6 H 0.75245 0.35411 0.14821 1.00000
  H7 H 0.24755 0.64589 0.85179 1.00000
  H8 H 0.64589 0.85179 0.24755 1.00000
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