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Re(Ir3Os)2

Alexandria ALEX

Alex-ID: agm005651292 · 空间群: C2/c (#15)

基础信息

化学式
Re(Ir3Os)2
Alex-ID
agm005651292
元素数
3
位点数
18
空间群
C2/c (#15)
晶系
monoclinic
体积
272.09
ų
晶胞参数 a
5.0923
Å
晶胞参数 b
7.4850
Å
晶胞参数 c
7.4850
Å
α 角
105.52
°
β 角
94.95
°
γ 角
94.95
°

组成

元素组成(原子分数)
组成信息
化学式
Re(Ir3Os)2
Re
2.00 · 11.1%
Ir
12.00 · 66.7%
Os
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.3557
eV/atom
形成能
0.2639
eV/atom
校正后总能量
-171.3977
eV
原始总能量
-171.3977
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0174
eV
费米能级态密度
15.2863
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_2792_spg15

分解产物

IrOs5 ReIr8 ReIr2

计算时间

2023-07-09 06:53:14.763956

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: agm005651292).

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 agm005651292
data_agm005651292
_cell_length_a     5.09233
_cell_length_b     7.48503
_cell_length_c     7.48503
_cell_angle_alpha  105.52051
_cell_angle_beta   94.94932
_cell_angle_gamma  94.94932
_cell_volume       272.08934
_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 0.92738 0.07262 1.00000
  Re2 Re 0.75000 0.07262 0.92738 1.00000
  Ir1 Ir 0.51534 0.36250 0.73585 1.00000
  Ir2 Ir 0.98466 0.26415 0.63750 1.00000
  Ir3 Ir 0.48466 0.63750 0.26415 1.00000
  Ir4 Ir 0.01534 0.73585 0.36250 1.00000
  Ir5 Ir 0.68297 0.92445 0.57907 1.00000
  Ir6 Ir 0.81703 0.42093 0.07555 1.00000
  Ir7 Ir 0.31703 0.07555 0.42093 1.00000
  Ir8 Ir 0.18297 0.57907 0.92445 1.00000
  Ir9 Ir 0.31481 0.26798 0.02954 1.00000
  Ir10 Ir 0.18519 0.97046 0.73202 1.00000
  Ir11 Ir 0.68519 0.73202 0.97046 1.00000
  Ir12 Ir 0.81481 0.02954 0.26798 1.00000
  Os1 Os 0.12462 0.38142 0.34986 1.00000
  Os2 Os 0.37538 0.65014 0.61858 1.00000
  Os3 Os 0.87538 0.61858 0.65014 1.00000
  Os4 Os 0.62462 0.34986 0.38142 1.00000
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