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FePt2F8

Alexandria ALEX

Alex-ID: agm005995634 · 空间群: C2/m (#12)

基础信息

化学式
FePt2F8
Alex-ID
agm005995634
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
148.29
ų
晶胞参数 a
4.7375
Å
晶胞参数 b
6.7536
Å
晶胞参数 c
5.7416
Å
α 角
126.02
°
β 角
87.09
°
γ 角
90.01
°

组成

元素组成(原子分数)
组成信息
化学式
FePt2F8
Fe
1.00 · 9.1%
Pt
2.00 · 18.2%
F
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.3164
eV/atom
形成能
-1.5880
eV/atom
校正后总能量
-49.4706
eV
原始总能量
-46.7376
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0073
eV
费米能级态密度
7.2394
总磁矩
-0.0933
μB

其他信息

原型 ID

AB2C8_545_spg12

分解产物

FeF3 PtF4 Pt

计算时间

2023-10-15 22:07:38.174343

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: agm005995634).

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 agm005995634
data_agm005995634
_cell_length_a     4.73752
_cell_length_b     6.75356
_cell_length_c     5.74165
_cell_angle_alpha  126.02244
_cell_angle_beta   87.09157
_cell_angle_gamma  90.01133
_cell_volume       148.28674
_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 0.00000 0.00000 0.99999 1.00000
  Pt1 Pt 0.24533 0.38128 0.76257 1.00000
  Pt2 Pt 0.75467 0.61872 0.23741 1.00000
  F1 F 0.26001 0.59939 0.19876 1.00000
  F2 F 0.73999 0.40061 0.80122 1.00000
  F3 F 0.75776 0.91035 0.23147 1.00000
  F4 F 0.25236 0.16877 0.33752 1.00000
  F5 F 0.24208 0.67898 0.76875 1.00000
  F6 F 0.24224 0.08965 0.76852 1.00000
  F7 F 0.74764 0.83123 0.66246 1.00000
  F8 F 0.75792 0.32102 0.23124 1.00000
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