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SrBeH8

Alexandria ALEX

Alex-ID: agm078963503 · 空间群: C2 (#5)

基础信息

化学式
SrBeH8
Alex-ID
agm078963503
元素数
3
位点数
20
空间群
C2 (#5)
晶系
monoclinic
体积
171.05
ų
晶胞参数 a
4.9512
Å
晶胞参数 b
4.7222
Å
晶胞参数 c
9.6324
Å
α 角
119.16
°
β 角
69.88
°
γ 角
118.47
°

组成

元素组成(原子分数)
组成信息
化学式
SrBeH8
Sr
2.00 · 10.0%
Be
2.00 · 10.0%
H
16.00 · 80.0%

能量与稳定性

凸包上方能量
0.0183
eV/atom
形成能
-0.2791
eV/atom
校正后总能量
-68.2496
eV
原始总能量
-68.2496
eV

电子结构

间接带隙
3.9341
eV
直接带隙
4.2709
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC8_455_spg5

分解产物

SrBeH4 H2

计算时间

2025-05-28 03:51:20

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: agm078963503).

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 agm078963503
data_agm078963503
_cell_length_a     4.95122
_cell_length_b     4.72218
_cell_length_c     9.63241
_cell_angle_alpha  119.15869
_cell_angle_beta   69.88091
_cell_angle_gamma  118.46629
_cell_volume       171.05186
_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 0.50011 0.32657 0.24995 1.00000
  Sr2 Sr 0.49948 0.92004 0.74972 1.00000
  Be1 Be 0.87331 0.84466 0.98936 1.00000
  Be2 Be 0.12627 0.99198 0.51088 1.00000
  H1 H 0.18616 0.06291 0.02975 1.00000
  H2 H 0.90168 0.55734 0.84112 1.00000
  H3 H 0.61076 0.32303 0.59692 1.00000
  H4 H 0.81408 0.81588 0.46961 1.00000
  H5 H 0.06395 0.67434 0.13126 1.00000
  H6 H 0.75227 0.05131 0.97292 1.00000
  H7 H 0.09644 0.97348 0.65992 1.00000
  H8 H 0.87899 0.15903 0.30762 1.00000
  H9 H 0.66446 0.73983 0.11757 1.00000
  H10 H 0.24583 0.40113 0.85997 1.00000
  H11 H 0.24731 0.35213 0.52704 1.00000
  H12 H 0.33574 0.84041 0.38357 1.00000
  H13 H 0.38978 0.51836 0.90249 1.00000
  H14 H 0.12193 0.66461 0.19229 1.00000
  H15 H 0.93734 0.34860 0.36816 1.00000
  H16 H 0.75410 0.43438 0.63989 1.00000
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