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Zr6ReIr5

Alexandria ALEX

Alex-ID: agm006136646 · 空间群: Immm (#71)

基础信息

化学式
Zr6ReIr5
Alex-ID
agm006136646
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
217.59
ų
晶胞参数 a
4.6850
Å
晶胞参数 b
6.5536
Å
晶胞参数 c
8.1513
Å
α 角
113.70
°
β 角
106.70
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Zr6ReIr5
Re
1.00 · 8.3%
Ir
5.00 · 41.7%
Zr
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0494
eV/atom
形成能
-0.7148
eV/atom
校正后总能量
-116.6190
eV
原始总能量
-116.6190
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0310
eV
费米能级态密度
8.0978
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

Zr5Ir3 ZrRe2 ZrIr

计算时间

2023-09-13 10:18:57.770631

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: agm006136646).

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 agm006136646
data_agm006136646
_cell_length_a     4.68502
_cell_length_b     6.55360
_cell_length_c     8.15133
_cell_angle_alpha  113.70261
_cell_angle_beta   106.70092
_cell_angle_gamma  90.00001
_cell_volume       217.58518
_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 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.33982 0.83983 0.67963 1.00000
  Ir2 Ir 0.67871 0.67871 0.35744 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Ir4 Ir 0.32129 0.32129 0.64256 1.00000
  Ir5 Ir 0.66018 0.16017 0.32037 1.00000
  Zr1 Zr 0.16513 0.41774 0.33027 1.00000
  Zr2 Zr 0.16514 0.91253 0.33028 1.00000
  Zr3 Zr 0.50000 0.25282 0.00000 1.00000
  Zr4 Zr 0.50000 0.74718 1.00000 1.00000
  Zr5 Zr 0.83486 0.08747 0.66972 1.00000
  Zr6 Zr 0.83487 0.58226 0.66973 1.00000
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