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Re3Ir5

Alexandria ALEX

Alex-ID: agm005520344 · 空间群: P6_3/mcm (#193)

基础信息

化学式
Re3Ir5
Alex-ID
agm005520344
元素数
2
位点数
16
空间群
P6_3/mcm (#193)
晶系
hexagonal
体积
248.85
ų
晶胞参数 a
7.6113
Å
晶胞参数 b
7.6107
Å
晶胞参数 c
4.9609
Å
α 角
90.00
°
β 角
90.00
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
Re3Ir5
Re
6.00 · 37.5%
Ir
10.00 · 62.5%

能量与稳定性

凸包上方能量
0.6930
eV/atom
形成能
0.4507
eV/atom
校正后总能量
-156.0873
eV
原始总能量
-156.0873
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0017
eV
费米能级态密度
23.0297
总磁矩
0.0000
μB

其他信息

原型 ID

A3B5_596_spg40

分解产物

ReIr2 ReIr

计算时间

2023-07-28 08:20:27

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: agm005520344).

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 agm005520344
data_agm005520344
_cell_length_a     7.61132
_cell_length_b     7.61066
_cell_length_c     4.96086
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  59.99381
_cell_volume       248.85295
_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 0.58168 0.41830 0.75000 1.00000
  Re2 Re 0.41823 0.58177 0.25000 1.00000
  Re3 Re 0.41827 0.99999 0.75000 1.00000
  Re4 Re 0.00000 0.41824 0.25000 1.00000
  Re5 Re 0.58171 0.99998 0.25000 1.00000
  Re6 Re 0.99998 0.58182 0.75000 1.00000
  Ir1 Ir 0.79550 0.20449 0.25000 1.00000
  Ir2 Ir 0.20450 0.79553 0.75000 1.00000
  Ir3 Ir 0.20445 1.00000 0.25000 1.00000
  Ir4 Ir 0.00000 0.20455 0.75000 1.00000
  Ir5 Ir 0.66672 0.66659 0.00000 1.00000
  Ir6 Ir 0.66672 0.66659 0.50000 1.00000
  Ir7 Ir 0.33332 0.33335 1.00000 1.00000
  Ir8 Ir 0.33332 0.33335 0.50000 1.00000
  Ir9 Ir 0.79554 0.00004 0.75000 1.00000
  Ir10 Ir 0.00000 0.79547 0.25000 1.00000
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