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FeH6Pb

Alexandria ALEX

Alex-ID: agm079785877 · 空间群: Imm2 (#44)

基础信息

化学式
FeH6Pb
Alex-ID
agm079785877
元素数
3
位点数
8
空间群
Imm2 (#44)
晶系
orthorhombic
体积
74.94
ų
晶胞参数 a
4.6192
Å
晶胞参数 b
4.6223
Å
晶胞参数 c
4.6303
Å
α 角
100.99
°
β 角
113.52
°
γ 角
114.17
°

组成

元素组成(原子分数)
组成信息
化学式
FeH6Pb
Fe
1.00 · 12.5%
H
6.00 · 75.0%
Pb
1.00 · 12.5%

能量与稳定性

凸包上方能量
0.1559
eV/atom
形成能
0.1015
eV/atom
校正后总能量
-30.7975
eV
原始总能量
-30.7975
eV

电子结构

间接带隙
0.1759
eV
直接带隙
0.6723
eV
费米能级态密度
0.3477
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_175_spg121

分解产物

H6Pb FeH Pb

计算时间

2025-06-26 07:28:02

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: agm079785877).

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 agm079785877
data_agm079785877
_cell_length_a     4.61925
_cell_length_b     4.62233
_cell_length_c     4.63029
_cell_angle_alpha  100.98679
_cell_angle_beta   113.51946
_cell_angle_gamma  114.16826
_cell_volume       74.93708
_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 0.51269 0.96867 0.35638 1.00000
  H1 H 0.76448 0.83536 0.47416 1.00000
  H2 H 0.12110 0.86718 0.06724 1.00000
  H3 H 0.76350 0.10227 0.74061 1.00000
  H4 H 0.47705 0.23088 0.58202 1.00000
  H5 H 0.47624 0.70639 0.05888 1.00000
  H6 H 0.32482 0.07064 0.06705 1.00000
  Pb1 Pb 0.06012 0.46861 0.40367 1.00000
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