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Fe(Ir3Os)2

Alexandria ALEX

Alex-ID: agm005651303 · 空间群: C2/m (#12)

基础信息

化学式
Fe(Ir3Os)2
Alex-ID
agm005651303
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
127.50
ų
晶胞参数 a
3.8309
Å
晶胞参数 b
4.7061
Å
晶胞参数 c
8.1450
Å
α 角
95.13
°
β 角
76.40
°
γ 角
65.98
°

组成

元素组成(原子分数)
组成信息
化学式
Fe(Ir3Os)2
Fe
1.00 · 11.1%
Ir
6.00 · 66.7%
Os
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0483
eV/atom
形成能
0.0147
eV/atom
校正后总能量
-83.9558
eV
原始总能量
-83.9558
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
8.0576
总磁矩
1.2238
μB

其他信息

原型 ID

AB2C6_643_spg12

分解产物

FeIr7 IrOs5 Fe3Ir12Os

计算时间

2023-07-07 01:56:58.566418

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: agm005651303).

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 agm005651303
data_agm005651303
_cell_length_a     3.83085
_cell_length_b     4.70614
_cell_length_c     8.14502
_cell_angle_alpha  95.12826
_cell_angle_beta   76.39864
_cell_angle_gamma  65.98308
_cell_volume       127.50333
_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 0.50000 0.50000 1.00000
  Ir1 Ir 0.89088 0.27804 0.94021 1.00000
  Ir2 Ir 0.66843 0.83202 0.83112 1.00000
  Ir3 Ir 0.33157 0.16798 0.16888 1.00000
  Ir4 Ir 0.54954 0.61277 0.28814 1.00000
  Ir5 Ir 0.45046 0.38723 0.71186 1.00000
  Ir6 Ir 0.10912 0.72196 0.05979 1.00000
  Os1 Os 0.77847 0.05089 0.39217 1.00000
  Os2 Os 0.22153 0.94911 0.60783 1.00000
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