导航

HEAS Data Platform · 材料科学计算数据库

Fe2Ru2Au3

Alexandria ALEX

Alex-ID: agm010085232 · 空间群: C2/m (#12)

基础信息

化学式
Fe2Ru2Au3
Alex-ID
agm010085232
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
107.66
ų
晶胞参数 a
4.7902
Å
晶胞参数 b
4.7902
Å
晶胞参数 c
6.2947
Å
α 角
80.91
°
β 角
80.91
°
γ 角
49.19
°

组成

元素组成(原子分数)
组成信息
化学式
Fe2Ru2Au3
Fe
2.00 · 28.6%
Ru
2.00 · 28.6%
Au
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.2483
eV/atom
形成能
0.2483
eV/atom
校正后总能量
-43.5712
eV
原始总能量
-43.5712
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
7.4383
总磁矩
6.5165
μB

其他信息

原型 ID

A2B2C3_23_spg12

分解产物

Fe Ru Au

计算时间

2024-07-09 08:10:55.936362

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: agm010085232).

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 agm010085232
data_agm010085232
_cell_length_a     4.79021
_cell_length_b     4.79021
_cell_length_c     6.29472
_cell_angle_alpha  80.91429
_cell_angle_beta   80.91429
_cell_angle_gamma  49.18598
_cell_volume       107.65564
_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 0.29438 0.29438 0.67732 1.00000
  Fe2 Fe 0.70562 0.70562 0.32268 1.00000
  Ru1 Ru 0.85774 0.85774 0.94207 1.00000
  Ru2 Ru 0.14226 0.14226 0.05793 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.41427 0.41427 0.23040 1.00000
  Au3 Au 0.58573 0.58573 0.76960 1.00000
获取直接链接