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Fe2As2Ir

Alexandria ALEX

Alex-ID: agm002975853 · 空间群: P4/mbm (#127)

基础信息

化学式
Fe2As2Ir
Alex-ID
agm002975853
元素数
3
位点数
10
空间群
P4/mbm (#127)
晶系
tetragonal
体积
131.70
ų
晶胞参数 a
6.7927
Å
晶胞参数 b
6.7927
Å
晶胞参数 c
2.8543
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Fe2As2Ir
As
4.00 · 40.0%
Ir
2.00 · 20.0%
Fe
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.5121
eV/atom
形成能
0.2247
eV/atom
校正后总能量
-67.9235
eV
原始总能量
-67.9235
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
14.0761
总磁矩
-0.0001
μB

其他信息

原型 ID

AB2C2_3_spg127

分解产物

As2Ir Fe

计算时间

2016-12-04 05:54:46

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: agm002975853).

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 agm002975853
data_agm002975853
_cell_length_a     6.79267
_cell_length_b     6.79267
_cell_length_c     2.85425
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       131.69632
_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
  As1 As 0.16770 0.66770 0.50000 1.00000
  As2 As 0.66770 0.83230 0.50000 1.00000
  As3 As 0.83230 0.33230 0.50000 1.00000
  As4 As 0.33230 0.16770 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ir2 Ir 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.36776 0.86776 0.00000 1.00000
  Fe2 Fe 0.86776 0.63224 0.00000 1.00000
  Fe3 Fe 0.63224 0.13224 0.00000 1.00000
  Fe4 Fe 0.13224 0.36776 0.00000 1.00000
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