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LiSmF4

Alexandria ALEX

Alex-ID: agm002157682 · 空间群: I4_1/a (#88)

基础信息

化学式
LiSmF4
Alex-ID
agm002157682
元素数
3
位点数
12
空间群
I4_1/a (#88)
晶系
tetragonal
体积
157.19
ų
晶胞参数 a
5.3056
Å
晶胞参数 b
5.3134
Å
晶胞参数 c
6.7204
Å
α 角
113.24
°
β 角
113.21
°
γ 角
90.11
°

组成

元素组成(原子分数)
组成信息
化学式
LiSmF4
Li
2.00 · 16.7%
Sm
2.00 · 16.7%
F
8.00 · 66.7%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-4.0522
eV/atom
校正后总能量
-73.2654
eV
原始总能量
-73.2654
eV

电子结构

间接带隙
7.7254
eV
直接带隙
7.7599
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_7_spg141

分解产物

LiSmF4

计算时间

2018-06-13 15:05:30

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: agm002157682).

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
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm002157682
data_agm002157682
_cell_length_a     5.30563
_cell_length_b     5.31342
_cell_length_c     6.72038
_cell_angle_alpha  113.24048
_cell_angle_beta   113.20743
_cell_angle_gamma  90.11330
_cell_volume       157.18966
_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 0.37434 0.12432 0.74867 1.00000
  Li2 Li 0.62566 0.87568 0.25133 1.00000
  Sm1 Sm 0.12486 0.37486 0.24973 1.00000
  Sm2 Sm 0.87514 0.62514 0.75027 1.00000
  F1 F 0.45612 0.76453 0.58832 1.00000
  F2 F 0.26485 0.63329 0.08871 1.00000
  F3 F 0.86779 0.67624 0.41171 1.00000
  F4 F 0.82389 0.95538 0.08873 1.00000
  F5 F 0.54388 0.23547 0.41168 1.00000
  F6 F 0.13221 0.32376 0.58829 1.00000
  F7 F 0.17611 0.04462 0.91127 1.00000
  F8 F 0.73515 0.36671 0.91129 1.00000
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