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Sr3LiIr

Alexandria ALEX

Alex-ID: agm005809692 · 空间群: Cmcm (#63)

基础信息

化学式
Sr3LiIr
Alex-ID
agm005809692
元素数
3
位点数
10
空间群
Cmcm (#63)
晶系
orthorhombic
体积
368.05
ų
晶胞参数 a
5.9417
Å
晶胞参数 b
7.0817
Å
晶胞参数 c
9.6359
Å
α 角
90.00
°
β 角
90.00
°
γ 角
114.80
°

组成

元素组成(原子分数)
组成信息
化学式
Sr3LiIr
Sr
6.00 · 60.0%
Li
2.00 · 20.0%
Ir
2.00 · 20.0%

能量与稳定性

凸包上方能量
0.0574
eV/atom
形成能
-0.1173
eV/atom
校正后总能量
-32.8596
eV
原始总能量
-32.8596
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0545
eV
费米能级态密度
7.0105
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3_649_spg63

分解产物

Sr(Li2Ir)4 Sr6Ir Sr4Ir

计算时间

2023-07-04 14:50:27.259846

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: agm005809692).

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 agm005809692
data_agm005809692
_cell_length_a     5.94165
_cell_length_b     7.08171
_cell_length_c     9.63585
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  114.80346
_cell_volume       368.04686
_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
  Sr1 Sr 0.63313 0.26626 0.94908 1.00000
  Sr2 Sr 0.36687 0.73374 0.05092 1.00000
  Sr3 Sr 0.63313 0.26626 0.55092 1.00000
  Sr4 Sr 0.36687 0.73374 0.44908 1.00000
  Sr5 Sr 0.05345 0.10691 0.25000 1.00000
  Sr6 Sr 0.94655 0.89309 0.75000 1.00000
  Li1 Li 0.75147 0.50294 0.25000 1.00000
  Li2 Li 0.24853 0.49706 0.75000 1.00000
  Ir1 Ir 0.55252 0.10505 0.25000 1.00000
  Ir2 Ir 0.44748 0.89495 0.75000 1.00000
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