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SrAl2PH

Alexandria ALEX

Alex-ID: agm007227429 · 空间群: Cmcm (#63)

基础信息

化学式
SrAl2PH
Alex-ID
agm007227429
元素数
4
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
178.25
ų
晶胞参数 a
6.0252
Å
晶胞参数 b
6.0252
Å
晶胞参数 c
8.0851
Å
α 角
90.00
°
β 角
90.00
°
γ 角
142.60
°

组成

元素组成(原子分数)
组成信息
化学式
SrAl2PH
Sr
2.00 · 20.0%
Al
4.00 · 40.0%
P
2.00 · 20.0%
H
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.3714
eV/atom
形成能
-0.2122
eV/atom
校正后总能量
-37.7829
eV
原始总能量
-37.7829
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0617
eV
费米能级态密度
2.0890
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD2_24_spg63

分解产物

Sr3(AlP2)2 Sr2AlH7 AlP Al

计算时间

2024-03-16 06:59:57.224723

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: agm007227429).

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 agm007227429
data_agm007227429
_cell_length_a     6.02518
_cell_length_b     6.02518
_cell_length_c     8.08514
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  142.60493
_cell_volume       178.25260
_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 0.52683 0.47317 0.25000 1.00000
  Sr2 Sr 0.47317 0.52683 0.75000 1.00000
  Al1 Al 0.82249 0.17751 0.43554 1.00000
  Al2 Al 0.17751 0.82249 0.56446 1.00000
  Al3 Al 0.82249 0.17751 0.06446 1.00000
  Al4 Al 0.17751 0.82249 0.93554 1.00000
  P1 P 0.24230 0.75770 0.25000 1.00000
  P2 P 0.75770 0.24230 0.75000 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.00000 0.00000 0.00000 1.00000
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