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PmAlH10

Alexandria ALEX

Alex-ID: agm099370652 · 空间群: P1 (#1)

基础信息

化学式
PmAlH10
Alex-ID
agm099370652
元素数
3
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
115.62
ų
晶胞参数 a
4.4933
Å
晶胞参数 b
6.1057
Å
晶胞参数 c
6.1413
Å
α 角
99.34
°
β 角
116.62
°
γ 角
118.79
°

组成

元素组成(原子分数)
组成信息
化学式
PmAlH10
Pm
1.00 · 8.3%
Al
1.00 · 8.3%
H
10.00 · 83.3%

能量与稳定性

凸包上方能量
0.0788
eV/atom
形成能
-0.1948
eV/atom
校正后总能量
-43.2310
eV
原始总能量
-43.2310
eV

电子结构

间接带隙
3.0370
eV
直接带隙
3.0370
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC10_88_spg1

分解产物

AlH9 PmH3 AlH3

计算时间

2025-05-28 14:46:57

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: agm099370652).

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 agm099370652
data_agm099370652
_cell_length_a     4.49326
_cell_length_b     6.10574
_cell_length_c     6.14128
_cell_angle_alpha  99.34154
_cell_angle_beta   116.61695
_cell_angle_gamma  118.79055
_cell_volume       115.62113
_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 0.02105 0.59671 0.47624 1.00000
  Al1 Al 0.87478 0.99045 0.02748 1.00000
  H1 H 0.38232 0.73495 0.25236 1.00000
  H2 H 0.60391 0.04707 0.75563 1.00000
  H3 H 0.00658 0.86420 0.25618 1.00000
  H4 H 0.03090 0.27601 0.69991 1.00000
  H5 H 0.35179 0.19038 0.09081 1.00000
  H6 H 0.65310 0.68665 0.71228 1.00000
  H7 H 0.55262 0.79726 0.40858 1.00000
  H8 H 0.13584 0.27902 0.62943 1.00000
  H9 H 0.34697 0.75209 0.91241 1.00000
  H10 H 0.04015 0.28523 0.27869 1.00000
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