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FeSn2HO6

Alexandria ALEX

Alex-ID: agm008075005 · 空间群: Cm (#8)

基础信息

化学式
FeSn2HO6
Alex-ID
agm008075005
元素数
4
位点数
10
空间群
Cm (#8)
晶系
monoclinic
体积
122.11
ų
晶胞参数 a
5.2908
Å
晶胞参数 b
5.2908
Å
晶胞参数 c
5.9011
Å
α 角
60.34
°
β 角
60.34
°
γ 角
84.78
°

组成

元素组成(原子分数)
组成信息
化学式
FeSn2HO6
Fe
1.00 · 10.0%
Sn
2.00 · 20.0%
H
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.4610
eV/atom
形成能
-1.4768
eV/atom
校正后总能量
-64.2253
eV
原始总能量
-57.2786
eV

电子结构

间接带隙
0.0203
eV
直接带隙
0.1034
eV
费米能级态密度
1.8074
总磁矩
2.9730
μB

其他信息

原型 ID

ABC2D6_224_spg148

分解产物

FeHO2 SnO2

计算时间

2024-05-29 10:02:23.205443

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: agm008075005).

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 agm008075005
data_agm008075005
_cell_length_a     5.29076
_cell_length_b     5.29076
_cell_length_c     5.90108
_cell_angle_alpha  60.33604
_cell_angle_beta   60.33604
_cell_angle_gamma  84.77598
_cell_volume       122.10610
_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 0.02230 0.02230 0.00560 1.00000
  Sn1 Sn 0.11800 0.69681 0.67885 1.00000
  Sn2 Sn 0.69681 0.11800 0.67885 1.00000
  H1 H 0.32303 0.32303 0.21907 1.00000
  O1 O 0.35647 0.35647 0.75614 1.00000
  O2 O 0.20144 0.20144 0.44383 1.00000
  O3 O 0.77438 0.77438 0.00845 1.00000
  O4 O 0.31327 0.80475 0.88670 1.00000
  O5 O 0.88562 0.88562 0.43377 1.00000
  O6 O 0.80475 0.31327 0.88670 1.00000
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