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Fe2Ru2Pt3

Alexandria ALEX

Alex-ID: agm009019492 · 空间群: C2/m (#12)

基础信息

化学式
Fe2Ru2Pt3
Alex-ID
agm009019492
元素数
3
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
98.85
ų
晶胞参数 a
3.8133
Å
晶胞参数 b
4.6981
Å
晶胞参数 c
6.0777
Å
α 角
83.84
°
β 角
90.03
°
γ 角
66.09
°

组成

元素组成(原子分数)
组成信息
化学式
Fe2Ru2Pt3
Fe
2.00 · 28.6%
Ru
2.00 · 28.6%
Pt
3.00 · 42.9%

能量与稳定性

凸包上方能量
0.1451
eV/atom
形成能
-0.0100
eV/atom
校正后总能量
-53.8109
eV
原始总能量
-53.8109
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
8.3486
总磁矩
4.6299
μB

其他信息

原型 ID

A2B2C3_25_spg12

分解产物

Fe11Pt13 Fe3Pt5 Ru

计算时间

2024-07-01 23:04:17.354835

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: agm009019492).

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 agm009019492
data_agm009019492
_cell_length_a     3.81326
_cell_length_b     4.69811
_cell_length_c     6.07768
_cell_angle_alpha  83.84185
_cell_angle_beta   90.03079
_cell_angle_gamma  66.08975
_cell_volume       98.84768
_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 0.13681 0.72637 0.43010 1.00000
  Fe2 Fe 0.86319 0.27363 0.56990 1.00000
  Ru1 Ru 0.57312 0.85465 0.69564 1.00000
  Ru2 Ru 0.42688 0.14535 0.30436 1.00000
  Pt1 Pt 0.28621 0.42716 0.83623 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  Pt3 Pt 0.71379 0.57284 0.16377 1.00000
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