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Fe2As2H2PbO10

Alexandria ALEX

Alex-ID: agm005266401 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Fe2As2H2PbO10
Alex-ID
agm005266401
元素数
5
位点数
17
空间群
C2/m (#12)
晶系
monoclinic
体积
205.75
ų
晶胞参数 a
5.6048
Å
晶胞参数 b
5.6048
Å
晶胞参数 c
7.7249
Å
α 角
70.18
°
β 角
70.18
°
γ 角
68.35
°

组成

元素组成（原子分数）
组成信息
化学式
Fe2As2H2PbO10
Fe
2.00 · 11.8%
As
2.00 · 11.8%
H
2.00 · 11.8%
Pb
1.00 · 5.9%
O
10.00 · 58.8%

能量与稳定性

凸包上方能量
0.0081
eV/atom
形成能
-1.7062
eV/atom
校正后总能量
-114.9996
eV
原始总能量
-102.5107
eV

电子结构

间接带隙
2.0007
eV
直接带隙
2.1004
eV
费米能级态密度
0.0000
总磁矩
9.9588
μB

其他信息

原型 ID

AB2C2D2E10_18_spg12

分解产物

FeAsO4 FeHO2 FeAs(H2O3)2 Fe2As4Pb3O16

计算时间

2023-05-07 11:08:21.321381

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: agm005266401).

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 agm005266401
data_agm005266401
_cell_length_a     5.60484
_cell_length_b     5.60484
_cell_length_c     7.72495
_cell_angle_alpha  70.18377
_cell_angle_beta   70.18377
_cell_angle_gamma  68.35203
_cell_volume       205.75105
_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 0.50000 0.00000 0.50000 1.00000
  Fe2 Fe 0.00000 0.50000 0.50000 1.00000
  As1 As 0.41939 0.41939 0.78320 1.00000
  As2 As 0.58061 0.58061 0.21680 1.00000
  H1 H 0.21833 0.21833 0.25954 1.00000
  H2 H 0.78167 0.78167 0.74046 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  O1 O 0.31323 0.31323 0.63718 1.00000
  O2 O 0.68677 0.68677 0.36282 1.00000
  O3 O 0.17907 0.17907 0.39974 1.00000
  O4 O 0.82093 0.82093 0.60026 1.00000
  O5 O 0.31026 0.76158 0.73193 1.00000
  O6 O 0.68974 0.23842 0.26807 1.00000
  O7 O 0.23842 0.68974 0.26807 1.00000
  O8 O 0.76158 0.31026 0.73193 1.00000
  O9 O 0.72077 0.72077 0.99240 1.00000
  O10 O 0.27923 0.27923 0.00760 1.00000
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