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FeNi5Ir4

Alexandria ALEX

Alex-ID: agm006123726 · 空间群: C2/m (#12)

基础信息

化学式
FeNi5Ir4
Alex-ID
agm006123726
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
134.55
ų
晶胞参数 a
2.6806
Å
晶胞参数 b
8.3590
Å
晶胞参数 c
9.6543
Å
α 角
140.41
°
β 角
97.98
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
FeNi5Ir4
Fe
1.00 · 10.0%
Ni
5.00 · 50.0%
Ir
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.3299
eV/atom
形成能
0.2792
eV/atom
校正后总能量
-70.0344
eV
原始总能量
-70.0344
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0015
eV
费米能级态密度
15.7031
总磁矩
5.5688
μB

其他信息

原型 ID

AB4C5_291_spg12

分解产物

FeIr7 NiIr FeNi3

计算时间

2023-10-11 02:42:31

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: agm006123726).

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 agm006123726
data_agm006123726
_cell_length_a     2.68061
_cell_length_b     8.35900
_cell_length_c     9.65430
_cell_angle_alpha  140.41081
_cell_angle_beta   97.98015
_cell_angle_gamma  90.00000
_cell_volume       134.54914
_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 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.16655 0.37919 0.33310 1.00000
  Ni2 Ni 0.16756 0.82565 0.33513 1.00000
  Ni3 Ni 0.83244 0.17435 0.66487 1.00000
  Ni4 Ni 0.50000 0.50000 0.00000 1.00000
  Ni5 Ni 0.83345 0.62081 0.66690 1.00000
  Ir1 Ir 0.68691 0.14057 0.37382 1.00000
  Ir2 Ir 0.99494 0.24612 0.98987 1.00000
  Ir3 Ir 0.31309 0.85943 0.62618 1.00000
  Ir4 Ir 0.00506 0.75388 0.01013 1.00000
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