LiSm(WO4)2

Alexandria ALEX

Alex-ID: agm003232129 · 空间群: P2/c (#13)

Alexandria Database API

基础信息

化学式

LiSm(WO4)2

Alex-ID

agm003232129

元素数

位点数

空间群

P2/c (#13)

晶系

monoclinic

体积

315.96

Å³

晶胞参数 a

6.0787

晶胞参数 b

5.0960

晶胞参数 c

11.1575

α 角

66.09

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

LiSm(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

0.0012

eV/atom

形成能

-2.6341

eV/atom

校正后总能量

-207.6376

原始总能量

-178.9969

电子结构

间接带隙

3.8123

直接带隙

3.9133

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D8_242_spg13

分解产物

LiSm(WO4)2

计算时间

2021-12-11 02:52:48.187619

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: agm003232129).

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 agm003232129
data_agm003232129
_cell_length_a     6.07867
_cell_length_b     5.09601
_cell_length_c     11.15754
_cell_angle_alpha  66.08576
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       315.95570
_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 0.76107 0.00000 0.75000 1.00000
  Li2 Li 0.23893 0.00000 0.25000 1.00000
  Sm1 Sm 0.32981 0.50000 0.75000 1.00000
  Sm2 Sm 0.67019 0.50000 0.25000 1.00000
  W1 W 0.83183 0.73523 0.51428 1.00000
  W2 W 0.16817 0.26477 0.48572 1.00000
  W3 W 0.83183 0.26477 0.98572 1.00000
  W4 W 0.16817 0.73523 0.01428 1.00000
  O1 O 0.88979 0.84837 0.09515 1.00000
  O2 O 0.11021 0.15163 0.90485 1.00000
  O3 O 0.88979 0.15163 0.40485 1.00000
  O4 O 0.11021 0.84837 0.59515 1.00000
  O5 O 0.36604 0.71871 0.89439 1.00000
  O6 O 0.63396 0.28129 0.10561 1.00000
  O7 O 0.36604 0.28129 0.60561 1.00000
  O8 O 0.63396 0.71871 0.39439 1.00000
  O9 O 0.91619 0.65625 0.89061 1.00000
  O10 O 0.08381 0.34375 0.10939 1.00000
  O11 O 0.91619 0.34375 0.60939 1.00000
  O12 O 0.08381 0.65625 0.39061 1.00000
  O13 O 0.64805 0.76876 0.63703 1.00000
  O14 O 0.35195 0.23124 0.36297 1.00000
  O15 O 0.64805 0.23124 0.86297 1.00000
  O16 O 0.35195 0.76876 0.13703 1.00000

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