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Fe(H2Pt)3

Alexandria ALEX

Alex-ID: agm006541550 · 空间群: P1 (#1)

基础信息

化学式
Fe(H2Pt)3
Alex-ID
agm006541550
元素数
3
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
93.20
ų
晶胞参数 a
4.8832
Å
晶胞参数 b
4.2046
Å
晶胞参数 c
5.1258
Å
α 角
82.34
°
β 角
89.38
°
γ 角
63.49
°

组成

元素组成(原子分数)
组成信息
化学式
Fe(H2Pt)3
Fe
1.00 · 10.0%
H
6.00 · 60.0%
Pt
3.00 · 30.0%

能量与稳定性

凸包上方能量
0.1311
eV/atom
形成能
0.0292
eV/atom
校正后总能量
-45.8729
eV
原始总能量
-45.8729
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0421
eV
费米能级态密度
3.4089
总磁矩
3.5017
μB

其他信息

原型 ID

AB3C6_1949_spg155

分解产物

H10Pt Fe11Pt13 H3Pt

计算时间

2024-02-28 10:51:58.871429

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: agm006541550).

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 agm006541550
data_agm006541550
_cell_length_a     4.88319
_cell_length_b     4.20457
_cell_length_c     5.12581
_cell_angle_alpha  82.34393
_cell_angle_beta   89.38370
_cell_angle_gamma  63.49258
_cell_volume       93.19800
_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 0.06635 0.98798 0.78620 1.00000
  H1 H 0.82815 0.84597 0.59569 1.00000
  H2 H 0.25466 0.60189 0.32724 1.00000
  H3 H 0.63771 0.88453 0.20750 1.00000
  H4 H 0.38777 0.09762 0.78770 1.00000
  H5 H 0.71537 0.42380 0.65558 1.00000
  H6 H 0.18235 0.14682 0.38116 1.00000
  Pt1 Pt 0.31005 0.33934 0.07915 1.00000
  Pt2 Pt 0.69219 0.66006 0.89289 1.00000
  Pt3 Pt 0.92540 0.01200 0.28690 1.00000
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