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Sr2AlHPb

Alexandria ALEX

Alex-ID: agm007487579 · 空间群: P2_1/m (#11)

基础信息

化学式
Sr2AlHPb
Alex-ID
agm007487579
元素数
4
位点数
10
空间群
P2_1/m (#11)
晶系
monoclinic
体积
277.39
ų
晶胞参数 a
4.5298
Å
晶胞参数 b
6.5723
Å
晶胞参数 c
9.6263
Å
α 角
75.45
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Sr2AlHPb
Sr
4.00 · 40.0%
Al
2.00 · 20.0%
H
2.00 · 20.0%
Pb
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0725
eV/atom
形成能
-0.4237
eV/atom
校正后总能量
-32.3822
eV
原始总能量
-32.3822
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.3061
eV
费米能级态密度
1.7517
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_124_spg11

分解产物

Sr5HPb3 Sr2H2Pb SrAl4 SrPb

计算时间

2024-03-16 07:12:11.844352

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: agm007487579).

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 agm007487579
data_agm007487579
_cell_length_a     4.52983
_cell_length_b     6.57225
_cell_length_c     9.62627
_cell_angle_alpha  75.44737
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       277.39128
_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
  Sr1 Sr 0.75000 0.28909 0.93344 1.00000
  Sr2 Sr 0.75000 0.77963 0.43005 1.00000
  Sr3 Sr 0.25000 0.71091 0.06656 1.00000
  Sr4 Sr 0.25000 0.22037 0.56995 1.00000
  Al1 Al 0.25000 0.61640 0.72931 1.00000
  Al2 Al 0.75000 0.38360 0.27069 1.00000
  H1 H 0.25000 0.62741 0.54232 1.00000
  H2 H 0.75000 0.37259 0.45768 1.00000
  Pb1 Pb 0.25000 0.13869 0.22448 1.00000
  Pb2 Pb 0.75000 0.86131 0.77552 1.00000
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