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LiSm2AgO5

Alexandria ALEX

Alex-ID: agm005145177 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
LiSm2AgO5
Alex-ID
agm005145177
元素数
4
位点数
18
空间群
P4/mbm (#127)
晶系
tetragonal
体积
263.17
ų
晶胞参数 a
5.8963
Å
晶胞参数 b
6.6808
Å
晶胞参数 c
6.6808
Å
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
LiSm2AgO5
Li
2.00 · 11.1%
Sm
4.00 · 22.2%
Ag
2.00 · 11.1%
O
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.2138
eV/atom
形成能
-2.4457
eV/atom
校正后总能量
-122.0288
eV
原始总能量
-115.0059
eV

电子结构

间接带隙
0.6681
eV
直接带隙
0.7950
eV
费米能级态密度
-0.2504
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_70_spg127

分解产物

SmO2 Li3AgO3 LiAg3O2 Sm2O3

计算时间

2023-01-09 13:58:39.629369

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: agm005145177).

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 agm005145177
data_agm005145177
_cell_length_a     5.89625
_cell_length_b     6.68076
_cell_length_c     6.68076
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       263.16508
_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 0.00000 0.50000 0.50000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.50000 0.67597 0.17597 1.00000
  Sm2 Sm 0.50000 0.17597 0.32403 1.00000
  Sm3 Sm 0.50000 0.82403 0.67597 1.00000
  Sm4 Sm 0.50000 0.32403 0.82403 1.00000
  Ag1 Ag 0.00000 0.00000 0.50000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  O1 O 0.50000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.00000 0.00000 1.00000
  O3 O 0.25507 0.13817 0.63817 1.00000
  O4 O 0.25507 0.86183 0.36183 1.00000
  O5 O 0.25507 0.36183 0.13817 1.00000
  O6 O 0.25507 0.63817 0.86183 1.00000
  O7 O 0.74493 0.13817 0.63817 1.00000
  O8 O 0.74493 0.63817 0.86183 1.00000
  O9 O 0.74493 0.86183 0.36183 1.00000
  O10 O 0.74493 0.36183 0.13817 1.00000
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