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SrReIr

Alexandria ALEX

Alex-ID: agm003148317 · 空间群: Cm (#8)

基础信息

化学式
SrReIr
Alex-ID
agm003148317
元素数
3
位点数
6
空间群
Cm (#8)
晶系
monoclinic
体积
133.17
ų
晶胞参数 a
6.0713
Å
晶胞参数 b
4.4954
Å
晶胞参数 c
5.2530
Å
α 角
90.00
°
β 角
89.31
°
γ 角
111.73
°

组成

元素组成(原子分数)
组成信息
化学式
SrReIr
Sr
2.00 · 33.3%
Ir
2.00 · 33.3%
Re
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.3219
eV/atom
形成能
0.0943
eV/atom
校正后总能量
-45.4315
eV
原始总能量
-45.4315
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1413
eV
费米能级态密度
4.6882
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_8_spg63

分解产物

Sr4Ir Re3Ir ReIr

计算时间

2023-03-26 22:10:15.707712

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: agm003148317).

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 agm003148317
data_agm003148317
_cell_length_a     6.07130
_cell_length_b     4.49535
_cell_length_c     5.25299
_cell_angle_alpha  89.99817
_cell_angle_beta   89.31494
_cell_angle_gamma  111.72631
_cell_volume       133.17251
_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 0.49503 0.27066 0.98779 1.00000
  Sr2 Sr 0.40416 0.72521 0.48504 1.00000
  Ir1 Ir 0.02703 0.53668 0.97561 1.00000
  Ir2 Ir 0.95952 0.00293 0.25679 1.00000
  Re1 Re 0.93888 0.99264 0.75980 1.00000
  Re2 Re 0.88024 0.46329 0.47894 1.00000
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