导航

HEAS Data Platform · 材料科学计算数据库

FePt3Rh2

Alexandria ALEX

Alex-ID: agm005707547 · 空间群: C2/c (#15)

基础信息

化学式
FePt3Rh2
Alex-ID
agm005707547
元素数
3
位点数
12
空间群
C2/c (#15)
晶系
monoclinic
体积
183.58
ų
晶胞参数 a
5.1720
Å
晶胞参数 b
5.2963
Å
晶胞参数 c
7.2677
Å
α 角
111.37
°
β 角
87.09
°
γ 角
98.02
°

组成

元素组成(原子分数)
组成信息
化学式
FePt3Rh2
Fe
2.00 · 16.7%
Pt
6.00 · 50.0%
Rh
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.2321
eV/atom
形成能
0.1077
eV/atom
校正后总能量
-81.5665
eV
原始总能量
-81.5665
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0051
eV
费米能级态密度
16.0593
总磁矩
8.4547
μB

其他信息

原型 ID

AB2C3_2092_spg15

分解产物

Fe2Pt5Rh PtRh6 FePt4Rh

计算时间

2023-08-17 19:06:49.736852

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: agm005707547).

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 agm005707547
data_agm005707547
_cell_length_a     5.17200
_cell_length_b     5.29628
_cell_length_c     7.26772
_cell_angle_alpha  111.36880
_cell_angle_beta   87.08687
_cell_angle_gamma  98.01744
_cell_volume       183.58180
_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 0.34674 0.69347 1.00000
  Fe2 Fe 0.25000 0.65326 0.30653 1.00000
  Pt1 Pt 0.75000 0.85042 0.70083 1.00000
  Pt2 Pt 0.25000 0.14958 0.29917 1.00000
  Pt3 Pt 0.71231 0.92124 0.35312 1.00000
  Pt4 Pt 0.28769 0.07876 0.64688 1.00000
  Pt5 Pt 0.78769 0.43188 0.35312 1.00000
  Pt6 Pt 0.21231 0.56812 0.64688 1.00000
  Rh1 Rh 0.93825 0.74072 0.00175 1.00000
  Rh2 Rh 0.56175 0.26103 0.00175 1.00000
  Rh3 Rh 0.06175 0.25928 0.99825 1.00000
  Rh4 Rh 0.43825 0.73897 0.99825 1.00000
获取直接链接