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SrAlH6

Alexandria ALEX

Alex-ID: agm098308415 · 空间群: C2/c (#15)

基础信息

化学式
SrAlH6
Alex-ID
agm098308415
元素数
3
位点数
16
空间群
C2/c (#15)
晶系
monoclinic
体积
211.25
ų
晶胞参数 a
5.6436
Å
晶胞参数 b
5.6436
Å
晶胞参数 c
7.1400
Å
α 角
80.68
°
β 角
99.32
°
γ 角
74.58
°

组成

元素组成(原子分数)
组成信息
化学式
SrAlH6
Sr
2.00 · 12.5%
Al
2.00 · 12.5%
H
12.00 · 75.0%

能量与稳定性

凸包上方能量
0.1840
eV/atom
形成能
-0.1807
eV/atom
校正后总能量
-52.6388
eV
原始总能量
-52.6388
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0545
eV
费米能级态密度
2.5707
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_1795_spg15

分解产物

SrAlH5 H2

计算时间

2025-04-29 22:51:08

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: agm098308415).

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 agm098308415
data_agm098308415
_cell_length_a     5.64358
_cell_length_b     5.64358
_cell_length_c     7.13996
_cell_angle_alpha  80.68294
_cell_angle_beta   99.31706
_cell_angle_gamma  74.58253
_cell_volume       211.25241
_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 0.87469 0.87469 0.25000 1.00000
  Sr2 Sr 0.12531 0.12531 0.75000 1.00000
  Al1 Al 0.74703 0.74703 0.75000 1.00000
  Al2 Al 0.25297 0.25297 0.25000 1.00000
  H1 H 0.58699 0.60305 0.19283 1.00000
  H2 H 0.41301 0.39695 0.80717 1.00000
  H3 H 0.60305 0.58699 0.30717 1.00000
  H4 H 0.39695 0.41301 0.69283 1.00000
  H5 H 0.81701 0.93608 0.89740 1.00000
  H6 H 0.18299 0.06392 0.10260 1.00000
  H7 H 0.93608 0.81701 0.60260 1.00000
  H8 H 0.06392 0.18299 0.39740 1.00000
  H9 H 0.54716 0.15542 0.35742 1.00000
  H10 H 0.45284 0.84458 0.64258 1.00000
  H11 H 0.15542 0.54716 0.14258 1.00000
  H12 H 0.84458 0.45284 0.85742 1.00000
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