SrLiInH6

Alexandria ALEX

Alex-ID: agm096131254 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

SrLiInH6

Alex-ID

agm096131254

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

463.61

Å³

晶胞参数 a

6.2978

晶胞参数 b

6.7368

晶胞参数 c

11.6120

α 角

80.36

β 角

87.73

γ 角

106.55

组成

元素组成（原子分数）

组成信息

化学式

SrLiInH6

4.00 · 11.1%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.1238

eV/atom

形成能

-0.2160

eV/atom

校正后总能量

-111.0223

原始总能量

-111.0222

电子结构

间接带隙

1.1540

直接带隙

1.3212

费米能级态密度

-0.0029

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD6_999_spg1

分解产物

InH10 SrLiH3 InH2

计算时间

2025-05-28 20:58:51

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: agm096131254).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm096131254
data_agm096131254
_cell_length_a     6.29780
_cell_length_b     6.73685
_cell_length_c     11.61201
_cell_angle_alpha  80.36290
_cell_angle_beta   87.73442
_cell_angle_gamma  106.54731
_cell_volume       463.61080
_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 0.25108 0.87715 0.22746 1.00000
  Sr2 Sr 0.75459 0.05309 0.67984 1.00000
  Sr3 Sr 0.13113 0.53183 0.79828 1.00000
  Sr4 Sr 0.64418 0.41578 0.31571 1.00000
  Li1 Li 0.73582 0.10653 0.01716 1.00000
  Li2 Li 0.18887 0.09905 0.95138 1.00000
  Li3 Li 0.86352 0.54967 0.58259 1.00000
  Li4 Li 0.34045 0.52200 0.52927 1.00000
  In1 In 0.74355 0.94210 0.37844 1.00000
  In2 In 0.23987 0.94482 0.51708 1.00000
  In3 In 0.62129 0.47762 0.90065 1.00000
  In4 In 0.19471 0.40663 0.10036 1.00000
  H1 H 0.19174 0.42830 0.39155 1.00000
  H2 H 0.14956 0.79344 0.95363 1.00000
  H3 H 0.68548 0.72061 0.07758 1.00000
  H4 H 0.37519 0.10629 0.76732 1.00000
  H5 H 0.03963 0.79899 0.92707 1.00000
  H6 H 0.19268 0.31792 0.42286 1.00000
  H7 H 0.34897 0.99834 0.74829 1.00000
  H8 H 0.74625 0.78279 0.12251 1.00000
  H9 H 0.02417 0.11321 0.09793 1.00000
  H10 H 0.92681 0.13109 0.87099 1.00000
  H11 H 0.41666 0.00983 0.03052 1.00000
  H12 H 0.36050 0.31689 0.84105 1.00000
  H13 H 0.07287 0.36894 0.62583 1.00000
  H14 H 0.11233 0.68878 0.45559 1.00000
  H15 H 0.61449 0.42658 0.51872 1.00000
  H16 H 0.48303 0.70560 0.35515 1.00000
  H17 H 0.31627 0.26560 0.22671 1.00000
  H18 H 0.54477 0.72202 0.82053 1.00000
  H19 H 0.02042 0.49617 0.21354 1.00000
  H20 H 0.75478 0.41137 0.73962 1.00000
  H21 H 0.39706 0.77158 0.62081 1.00000
  H22 H 0.64608 0.09128 0.23795 1.00000
  H23 H 0.00116 0.82019 0.65087 1.00000
  H24 H 0.87006 0.78789 0.28517 1.00000

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