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FeAg2

Alexandria ALEX

Alex-ID: agm005482145 · 空间群: I4/mcm (#140)

基础信息

化学式
FeAg2
Alex-ID
agm005482145
元素数
2
位点数
6
空间群
I4/mcm (#140)
晶系
tetragonal
体积
99.75
ų
晶胞参数 a
5.1796
Å
晶胞参数 b
5.1796
Å
晶胞参数 c
5.1796
Å
α 角
101.69
°
β 角
101.69
°
γ 角
126.50
°

组成

元素组成(原子分数)
组成信息
化学式
FeAg2
Fe
2.00 · 33.3%
Ag
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.4141
eV/atom
形成能
0.4141
eV/atom
校正后总能量
-25.8456
eV
原始总能量
-25.8456
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0058
eV
费米能级态密度
5.2261
总磁矩
5.5059
μB

其他信息

原型 ID

AB2_380_spg140

分解产物

Ag Fe

计算时间

2023-03-20 18:45:38.141125

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: agm005482145).

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 agm005482145
data_agm005482145
_cell_length_a     5.17958
_cell_length_b     5.17958
_cell_length_c     5.17958
_cell_angle_alpha  101.68785
_cell_angle_beta   101.68785
_cell_angle_gamma  126.50127
_cell_volume       99.74669
_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 0.75000 0.75000 0.00000 1.00000
  Fe2 Fe 0.25000 0.25000 0.00000 1.00000
  Ag1 Ag 0.84693 0.65307 0.50000 1.00000
  Ag2 Ag 0.65307 0.15307 0.80614 1.00000
  Ag3 Ag 0.34693 0.84693 0.19386 1.00000
  Ag4 Ag 0.15307 0.34693 0.50000 1.00000
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