Sr2LiGa2Ir

Alexandria ALEX

Alex-ID: agm004755682 · 空间群: Ibam (#72)

Alexandria Database API

基础信息

化学式

Sr2LiGa2Ir

Alex-ID

agm004755682

元素数

位点数

空间群

Ibam (#72)

晶系

orthorhombic

体积

300.32

Å³

晶胞参数 a

6.4707

晶胞参数 b

6.3294

晶胞参数 c

8.6171

α 角

111.55

β 角

112.05

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Sr2LiGa2Ir

4.00 · 33.3%

2.00 · 16.7%

4.00 · 33.3%

2.00 · 16.7%

能量与稳定性

凸包上方能量

0.0252

eV/atom

形成能

-0.4112

eV/atom

校正后总能量

-45.3588

原始总能量

-45.3588

电子结构

间接带隙

0.0000

直接带隙

0.0108

费米能级态密度

10.1436

总磁矩

-0.0002

μB

其他信息

原型 ID

ABC2D2_34_spg72

分解产物

Sr2GaIr Sr8Ga7 SrLiGa Li2Ga2Ir

计算时间

2022-07-11 08:17:22.194976

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: agm004755682).

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 agm004755682
data_agm004755682
_cell_length_a     6.47068
_cell_length_b     6.32942
_cell_length_c     8.61707
_cell_angle_alpha  111.54677
_cell_angle_beta   112.05256
_cell_angle_gamma  90.00000
_cell_volume       300.32270
_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 0.41152 0.15946 0.31892 1.00000
  Sr2 Sr 0.58848 0.84054 0.68108 1.00000
  Sr3 Sr 0.09260 0.34054 0.68108 1.00000
  Sr4 Sr 0.90740 0.65946 0.31892 1.00000
  Li1 Li 0.50000 0.75000 0.00000 1.00000
  Li2 Li 0.50000 0.25000 0.00000 1.00000
  Ga1 Ga 0.85171 0.08649 0.17297 1.00000
  Ga2 Ga 0.32126 0.58649 0.17297 1.00000
  Ga3 Ga 0.67874 0.41351 0.82703 1.00000
  Ga4 Ga 0.14829 0.91351 0.82703 1.00000
  Ir1 Ir 0.00000 0.75000 0.00000 1.00000
  Ir2 Ir 0.00000 0.25000 0.00000 1.00000

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