LiH7(SO4)4

Alexandria ALEX

Alex-ID: agm005280127 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

LiH7(SO4)4

Alex-ID

agm005280127

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

323.92

Å³

晶胞参数 a

5.1011

晶胞参数 b

7.4319

晶胞参数 c

8.7812

α 角

81.38

β 角

86.86

γ 角

79.91

组成

元素组成（原子分数）

组成信息

化学式

LiH7(SO4)4

1.00 · 3.6%

7.00 · 25.0%

4.00 · 14.3%

16.00 · 57.1%

能量与稳定性

凸包上方能量

0.0043

eV/atom

形成能

-1.7689

eV/atom

校正后总能量

-169.9629

原始总能量

-156.0725

电子结构

间接带隙

5.8747

直接带隙

5.8993

费米能级态密度

0.0000

总磁矩

0.0794

μB

其他信息

原型 ID

AB4C7D16_3_spg1

分解产物

H2SO4 Li2H4(SO4)3

计算时间

2023-05-11 08:14:11.860846

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: agm005280127).

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 agm005280127
data_agm005280127
_cell_length_a     5.10112
_cell_length_b     7.43185
_cell_length_c     8.78124
_cell_angle_alpha  81.37820
_cell_angle_beta   86.86395
_cell_angle_gamma  79.91337
_cell_volume       323.91585
_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
  Li1 Li 0.48500 0.49374 0.51350 1.00000
  H1 H 0.80711 0.05420 0.81358 1.00000
  H2 H 0.18505 0.94273 0.18428 1.00000
  H3 H 0.04904 0.55575 0.77121 1.00000
  H4 H 0.94284 0.45040 0.22936 1.00000
  H5 H 0.62151 0.98294 0.33116 1.00000
  H6 H 0.37383 0.00963 0.67162 1.00000
  H7 H 0.49102 0.48348 0.00536 1.00000
  S1 S 0.96702 0.76764 0.33857 1.00000
  S2 S 0.02975 0.22755 0.66008 1.00000
  S3 S 0.66340 0.71305 0.81194 1.00000
  S4 S 0.32622 0.28558 0.19285 1.00000
  O1 O 0.18367 0.71572 0.44277 1.00000
  O2 O 0.81378 0.28089 0.55515 1.00000
  O3 O 0.97532 0.66880 0.82050 1.00000
  O4 O 0.01840 0.33660 0.17857 1.00000
  O5 O 0.60618 0.91849 0.78253 1.00000
  O6 O 0.38091 0.08196 0.21936 1.00000
  O7 O 0.81738 0.62648 0.31109 1.00000
  O8 O 0.18044 0.36900 0.68663 1.00000
  O9 O 0.58087 0.62559 0.68999 1.00000
  O10 O 0.41412 0.37568 0.31034 1.00000
  O11 O 0.77492 0.92665 0.40235 1.00000
  O12 O 0.22128 0.06763 0.59809 1.00000
  O13 O 0.55224 0.65130 0.96608 1.00000
  O14 O 0.44548 0.34123 0.03481 1.00000
  O15 O 0.06239 0.85090 0.17555 1.00000
  O16 O 0.93083 0.14637 0.82269 1.00000

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