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SrLiZnH8

Alexandria ALEX

Alex-ID: agm096937863 · 空间群: P1 (#1)

基础信息

化学式
SrLiZnH8
Alex-ID
agm096937863
元素数
4
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
120.03
ų
晶胞参数 a
4.9842
Å
晶胞参数 b
6.4832
Å
晶胞参数 c
6.5341
Å
α 角
135.88
°
β 角
111.83
°
γ 角
92.32
°

组成

元素组成(原子分数)
组成信息
化学式
SrLiZnH8
Sr
1.00 · 9.1%
Li
1.00 · 9.1%
Zn
1.00 · 9.1%
H
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.1225
eV/atom
形成能
-0.1837
eV/atom
校正后总能量
-32.8202
eV
原始总能量
-32.8202
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
2.2134
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD8_41_spg1

分解产物

LiH9 SrZnH4 LiH

计算时间

2025-05-28 23:02:16

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: agm096937863).

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 agm096937863
data_agm096937863
_cell_length_a     4.98420
_cell_length_b     6.48317
_cell_length_c     6.53406
_cell_angle_alpha  135.87748
_cell_angle_beta   111.82846
_cell_angle_gamma  92.32127
_cell_volume       120.02749
_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 0.96968 0.91022 0.04805 1.00000
  Li1 Li 0.46522 0.36298 0.09226 1.00000
  Zn1 Zn 0.16001 0.63471 0.39943 1.00000
  H1 H 0.48670 0.39011 0.76815 1.00000
  H2 H 0.86856 0.99276 0.45384 1.00000
  H3 H 0.38435 0.49006 0.80843 1.00000
  H4 H 0.77217 0.07747 0.43265 1.00000
  H5 H 0.15410 0.92737 0.75094 1.00000
  H6 H 0.24571 0.69310 0.21562 1.00000
  H7 H 0.43328 0.48673 0.44242 1.00000
  H8 H 0.81023 0.28450 0.08821 1.00000
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