LiLu(SO4)2

Alexandria ALEX

Alex-ID: agm005236494 · 空间群: P-4n2 (#118)

Alexandria Database API

基础信息

化学式

LiLu(SO4)2

Alex-ID

agm005236494

元素数

位点数

空间群

P-4n2 (#118)

晶系

tetragonal

体积

326.10

Å³

晶胞参数 a

7.4591

晶胞参数 b

7.4591

晶胞参数 c

5.8611

α 角

90.00

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

LiLu(SO4)2

2.00 · 8.3%

4.00 · 16.7%

16.00 · 66.7%

能量与稳定性

凸包上方能量

0.1835

eV/atom

形成能

-2.5023

eV/atom

校正后总能量

-168.7661

原始总能量

-154.8756

电子结构

间接带隙

5.7003

直接带隙

5.7799

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_141_spg118

分解产物

Lu2(SO4)3 Li2SO4

计算时间

2023-05-09 20:07:35.375943

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: agm005236494).

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 agm005236494
data_agm005236494
_cell_length_a     7.45913
_cell_length_b     7.45913
_cell_length_c     5.86110
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       326.10304
_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 0.50000 0.00000 0.75000 1.00000
  Li2 Li 0.00000 0.50000 0.25000 1.00000
  Lu1 Lu 0.50000 0.00000 0.25000 1.00000
  Lu2 Lu 0.00000 0.50000 0.75000 1.00000
  S1 S 0.22531 0.27469 0.25000 1.00000
  S2 S 0.77469 0.72531 0.25000 1.00000
  S3 S 0.72531 0.22531 0.75000 1.00000
  S4 S 0.27469 0.77469 0.75000 1.00000
  O1 O 0.41099 0.29031 0.33714 1.00000
  O2 O 0.58901 0.70969 0.33714 1.00000
  O3 O 0.91099 0.20969 0.83714 1.00000
  O4 O 0.08901 0.79031 0.83714 1.00000
  O5 O 0.09220 0.31758 0.43671 1.00000
  O6 O 0.90780 0.68242 0.43671 1.00000
  O7 O 0.59220 0.18242 0.93671 1.00000
  O8 O 0.40780 0.81758 0.93671 1.00000
  O9 O 0.20969 0.08901 0.16286 1.00000
  O10 O 0.79031 0.91099 0.16286 1.00000
  O11 O 0.70969 0.41099 0.66286 1.00000
  O12 O 0.29031 0.58901 0.66286 1.00000
  O13 O 0.18242 0.40780 0.06329 1.00000
  O14 O 0.81758 0.59220 0.06329 1.00000
  O15 O 0.68242 0.09220 0.56329 1.00000
  O16 O 0.31758 0.90780 0.56329 1.00000

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