LiH12AuC4(SO3)4

Alexandria ALEX

Alex-ID: agm005243523 · 空间群: I-4 (#82)

Alexandria Database API

基础信息

化学式

LiH12AuC4(SO3)4

Alex-ID

agm005243523

元素数

位点数

空间群

I-4 (#82)

晶系

tetragonal

体积

451.75

Å³

晶胞参数 a

8.3722

晶胞参数 b

8.3722

晶胞参数 c

8.3722

α 角

109.53

β 角

109.53

γ 角

109.36

组成

元素组成（原子分数）

组成信息

化学式

LiH12AuC4(SO3)4

1.00 · 2.9%

12.00 · 35.3%

1.00 · 2.9%

4.00 · 11.8%

12.00 · 35.3%

能量与稳定性

凸包上方能量

0.2490

eV/atom

形成能

-1.1101

eV/atom

校正后总能量

-194.7158

原始总能量

-183.6345

电子结构

间接带隙

2.1381

直接带隙

2.1381

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC4D4E12F12_4_spg82

分解产物

CO2 AuS Li2SO4 H2O CS14 C

计算时间

2023-06-10 03:33:33.154618

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: agm005243523).

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 agm005243523
data_agm005243523
_cell_length_a     8.37225
_cell_length_b     8.37225
_cell_length_c     8.37225
_cell_angle_alpha  109.52615
_cell_angle_beta   109.52615
_cell_angle_gamma  109.36143
_cell_volume       451.75489
_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 0.25000 0.75000 0.50000 1.00000
  H1 H 0.55934 0.24421 0.12525 1.00000
  H2 H 0.11896 0.43409 0.87475 1.00000
  H3 H 0.56591 0.44066 0.68487 1.00000
  H4 H 0.75579 0.88104 0.31513 1.00000
  H5 H 0.81366 0.30998 0.24468 1.00000
  H6 H 0.06531 0.56898 0.75532 1.00000
  H7 H 0.43102 0.18634 0.49632 1.00000
  H8 H 0.69002 0.93469 0.50368 1.00000
  H9 H 0.72620 0.37771 0.06438 1.00000
  H10 H 0.31333 0.66181 0.93562 1.00000
  H11 H 0.33819 0.27380 0.65152 1.00000
  H12 H 0.62229 0.68667 0.34848 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
  C1 C 0.68878 0.26798 0.10923 1.00000
  C2 C 0.15876 0.57955 0.89077 1.00000
  C3 C 0.42045 0.31122 0.57920 1.00000
  C4 C 0.73202 0.84124 0.42080 1.00000
  S1 S 0.63259 0.04299 0.92535 1.00000
  S2 S 0.11764 0.70723 0.07465 1.00000
  S3 S 0.29277 0.36741 0.41040 1.00000
  S4 S 0.95701 0.88236 0.58960 1.00000
  O1 O 0.81347 0.09295 0.89459 1.00000
  O2 O 0.19836 0.91888 0.10541 1.00000
  O3 O 0.08112 0.18653 0.27947 1.00000
  O4 O 0.90705 0.80164 0.72053 1.00000
  O5 O 0.60978 0.90303 0.99319 1.00000
  O6 O 0.90984 0.61660 0.00681 1.00000
  O7 O 0.38340 0.39022 0.29325 1.00000
  O8 O 0.09697 0.09016 0.70675 1.00000
  O9 O 0.47015 0.98995 0.74350 1.00000
  O10 O 0.24645 0.72665 0.25650 1.00000
  O11 O 0.27335 0.52985 0.51980 1.00000
  O12 O 0.01005 0.75355 0.48020 1.00000

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