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FeNi2H6Pb

Alexandria ALEX

Alex-ID: agm007757628 · 空间群: P-1 (#2)

基础信息

化学式
FeNi2H6Pb
Alex-ID
agm007757628
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
177.36
ų
晶胞参数 a
5.0553
Å
晶胞参数 b
5.2609
Å
晶胞参数 c
6.8792
Å
α 角
84.99
°
β 角
89.93
°
γ 角
76.73
°

组成

元素组成(原子分数)
组成信息
化学式
FeNi2H6Pb
Fe
2.00 · 10.0%
Ni
4.00 · 20.0%
H
12.00 · 60.0%
Pb
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.1333
eV/atom
形成能
0.0579
eV/atom
校正后总能量
-85.1965
eV
原始总能量
-85.1965
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0400
eV
费米能级态密度
6.7921
总磁矩
4.3781
μB

其他信息

原型 ID

ABC2D6_1865_spg15

分解产物

FeH NiH Pb H6Pb

计算时间

2024-06-24 12:03:25.356932

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: agm007757628).

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 agm007757628
data_agm007757628
_cell_length_a     5.05529
_cell_length_b     5.26094
_cell_length_c     6.87921
_cell_angle_alpha  84.98840
_cell_angle_beta   89.93224
_cell_angle_gamma  76.72747
_cell_volume       177.35503
_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 0.24834 0.44684 0.55374 1.00000
  Fe2 Fe 0.75166 0.55316 0.44626 1.00000
  Ni1 Ni 0.91035 0.59008 0.82590 1.00000
  Ni2 Ni 0.55900 0.12786 0.34060 1.00000
  Ni3 Ni 0.08965 0.40992 0.17410 1.00000
  Ni4 Ni 0.44100 0.87214 0.65940 1.00000
  H1 H 0.27778 0.12335 0.50710 1.00000
  H2 H 0.16041 0.39226 0.94464 1.00000
  H3 H 0.72222 0.87665 0.49290 1.00000
  H4 H 0.83959 0.60774 0.05536 1.00000
  H5 H 0.17059 0.70864 0.70373 1.00000
  H6 H 0.41899 0.33686 0.16864 1.00000
  H7 H 0.82941 0.29136 0.29627 1.00000
  H8 H 0.58101 0.66314 0.83136 1.00000
  H9 H 0.40869 0.68657 0.48020 1.00000
  H10 H 0.04326 0.61130 0.35545 1.00000
  H11 H 0.59131 0.31343 0.51980 1.00000
  H12 H 0.95674 0.38870 0.64455 1.00000
  Pb1 Pb 0.28511 0.85556 0.11321 1.00000
  Pb2 Pb 0.71489 0.14444 0.88679 1.00000
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