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FeIr6

Alexandria ALEX

Alex-ID: agm035461592 · 空间群: R-3m (#166)

基础信息

化学式
FeIr6
Alex-ID
agm035461592
元素数
2
位点数
7
空间群
R-3m (#166)
晶系
trigonal
体积
99.93
ų
晶胞参数 a
15.6717
Å
晶胞参数 b
15.6717
Å
晶胞参数 c
15.6717
Å
α 角
9.96
°
β 角
9.96
°
γ 角
9.96
°

组成

元素组成(原子分数)
组成信息
化学式
FeIr6
Fe
1.00 · 14.3%
Ir
6.00 · 85.7%

能量与稳定性

凸包上方能量
0.1026
eV/atom
形成能
0.0650
eV/atom
校正后总能量
-61.1736
eV
原始总能量
-61.1736
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
7.4735
总磁矩
2.3877
μB

其他信息

原型 ID

AB6_50_spg166

分解产物

FeIr7 Fe3Ir8

计算时间

2025-06-12 03:51:19

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: agm035461592).

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 agm035461592
data_agm035461592
_cell_length_a     15.67165
_cell_length_b     15.67165
_cell_length_c     15.67165
_cell_angle_alpha  9.95831
_cell_angle_beta   9.95831
_cell_angle_gamma  9.95831
_cell_volume       99.93445
_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
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.42770 0.42770 0.42770 1.00000
  Ir2 Ir 0.57230 0.57230 0.57230 1.00000
  Ir3 Ir 0.14251 0.14251 0.14251 1.00000
  Ir4 Ir 0.28818 0.28818 0.28818 1.00000
  Ir5 Ir 0.71182 0.71182 0.71182 1.00000
  Ir6 Ir 0.85749 0.85749 0.85749 1.00000
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