LiSc(WO4)2

Alexandria ALEX

Alex-ID: agm003232829 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

LiSc(WO4)2

Alex-ID

agm003232829

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

285.26

Å³

晶胞参数 a

7.5823

晶胞参数 b

7.5823

晶胞参数 c

5.0563

α 角

89.03

β 角

89.03

γ 角

100.99

组成

元素组成（原子分数）

组成信息

化学式

LiSc(WO4)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

0.0000

eV/atom

形成能

-2.6190

eV/atom

校正后总能量

-210.4911

原始总能量

-181.8504

电子结构

间接带隙

3.6024

直接带隙

3.6499

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_63_spg15

分解产物

LiSc(WO4)2

计算时间

2021-12-11 02:14:58.096037

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: agm003232829).

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

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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 agm003232829
data_agm003232829
_cell_length_a     7.58228
_cell_length_b     7.58228
_cell_length_c     5.05628
_cell_angle_alpha  89.03498
_cell_angle_beta   89.03498
_cell_angle_gamma  100.99436
_cell_volume       285.25502
_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 0.34488 0.65512 0.75000 1.00000
  Li2 Li 0.65512 0.34488 0.25000 1.00000
  Sc1 Sc 0.83156 0.16844 0.75000 1.00000
  Sc2 Sc 0.16844 0.83156 0.25000 1.00000
  W1 W 0.34181 0.16888 0.74580 1.00000
  W2 W 0.65819 0.83112 0.25420 1.00000
  W3 W 0.83112 0.65819 0.75420 1.00000
  W4 W 0.16888 0.34181 0.24580 1.00000
  O1 O 0.69620 0.05602 0.09664 1.00000
  O2 O 0.30380 0.94398 0.90336 1.00000
  O3 O 0.94398 0.30380 0.40336 1.00000
  O4 O 0.05602 0.69620 0.59664 1.00000
  O5 O 0.79955 0.91464 0.57092 1.00000
  O6 O 0.20045 0.08536 0.42908 1.00000
  O7 O 0.08536 0.20045 0.92908 1.00000
  O8 O 0.91464 0.79955 0.07092 1.00000
  O9 O 0.56907 0.18914 0.60724 1.00000
  O10 O 0.43093 0.81086 0.39276 1.00000
  O11 O 0.81086 0.43093 0.89276 1.00000
  O12 O 0.18914 0.56907 0.10724 1.00000
  O13 O 0.59444 0.69388 0.94245 1.00000
  O14 O 0.40556 0.30612 0.05755 1.00000
  O15 O 0.30612 0.40556 0.55755 1.00000
  O16 O 0.69388 0.59444 0.44245 1.00000

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