Fe(HIr)5

Alexandria ALEX

Alex-ID: agm006539331 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Fe(HIr)5

Alex-ID

agm006539331

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

107.48

Å³

晶胞参数 a

4.8707

晶胞参数 b

4.8305

晶胞参数 c

5.2513

α 角

62.73

β 角

78.83

γ 角

81.40

组成

元素组成（原子分数）

组成信息

化学式

Fe(HIr)5

1.00 · 9.1%

5.00 · 45.5%

能量与稳定性

凸包上方能量

0.2042

eV/atom

形成能

0.1820

eV/atom

校正后总能量

-66.9643

原始总能量

-66.9642

电子结构

间接带隙

0.0000

直接带隙

0.0185

费米能级态密度

6.2165

总磁矩

3.7007

μB

其他信息

原型 ID

AB5C5_301_spg1

分解产物

FeIr7 Fe3Ir8 H2

计算时间

2024-07-09 18:37:30.912855

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: agm006539331).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006539331
data_agm006539331
_cell_length_a     4.87066
_cell_length_b     4.83047
_cell_length_c     5.25131
_cell_angle_alpha  62.73473
_cell_angle_beta   78.82896
_cell_angle_gamma  81.39610
_cell_volume       107.48003
_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 0.84138 0.74608 0.18991 1.00000
  H1 H 0.74105 0.18611 0.51280 1.00000
  H2 H 0.51164 0.54354 0.27043 1.00000
  H3 H 0.35006 0.14412 0.32005 1.00000
  H4 H 0.58549 0.72265 0.64877 1.00000
  H5 H 0.24526 0.69199 0.53226 1.00000
  Ir1 Ir 0.64147 0.28532 0.80748 1.00000
  Ir2 Ir 0.09129 0.24855 0.07892 1.00000
  Ir3 Ir 0.19781 0.33707 0.52916 1.00000
  Ir4 Ir 0.92753 0.82154 0.65011 1.00000
  Ir5 Ir 0.36701 0.77303 0.96010 1.00000

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