导航

HEAS Data Platform · 材料科学计算数据库

ReIr2

Alexandria ALEX

Alex-ID: agm005444633 · 空间群: I4/mcm (#140)

基础信息

化学式
ReIr2
Alex-ID
agm005444633
元素数
2
位点数
6
空间群
I4/mcm (#140)
晶系
tetragonal
体积
94.57
ų
晶胞参数 a
5.0114
Å
晶胞参数 b
5.0114
Å
晶胞参数 c
5.0114
Å
α 角
104.65
°
β 角
104.65
°
γ 角
119.62
°

组成

元素组成(原子分数)
组成信息
化学式
ReIr2
Re
2.00 · 33.3%
Ir
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.5889
eV/atom
形成能
0.3579
eV/atom
校正后总能量
-58.1925
eV
原始总能量
-58.1925
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
7.9773
总磁矩
0.0001
μB

其他信息

原型 ID

AB2_36_spg12

分解产物

ReIr2

计算时间

2023-03-21 18:27:53.883252

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: agm005444633).

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 agm005444633
data_agm005444633
_cell_length_a     5.01142
_cell_length_b     5.01142
_cell_length_c     5.01142
_cell_angle_alpha  104.64981
_cell_angle_beta   104.64981
_cell_angle_gamma  119.61561
_cell_volume       94.57325
_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
  Re1 Re 0.25000 0.25000 0.00000 1.00000
  Re2 Re 0.75000 0.75000 0.00000 1.00000
  Ir1 Ir 0.64368 0.85632 0.50000 1.00000
  Ir2 Ir 0.14368 0.64368 0.78735 1.00000
  Ir3 Ir 0.85632 0.35632 0.21265 1.00000
  Ir4 Ir 0.35632 0.14368 0.50000 1.00000
获取直接链接