ZnFe2(SeO3)4

Alexandria ALEX

Alex-ID: agm020065848 · 空间群: I-42d (#122)

Alexandria Database API

基础信息

化学式

ZnFe2(SeO3)4

Alex-ID

agm020065848

元素数

位点数

空间群

I-42d (#122)

晶系

tetragonal

体积

672.51

Å³

晶胞参数 a

9.5596

晶胞参数 b

9.5596

晶胞参数 c

9.5596

α 角

109.46

β 角

109.46

γ 角

109.49

组成

元素组成（原子分数）

组成信息

化学式

ZnFe2(SeO3)4

2.00 · 5.3%

4.00 · 10.5%

8.00 · 21.1%

24.00 · 63.2%

能量与稳定性

凸包上方能量

0.0224

eV/atom

形成能

-1.4614

eV/atom

校正后总能量

-238.8620

原始总能量

-211.0750

电子结构

间接带隙

2.4591

直接带隙

2.4756

费米能级态密度

0.0000

总磁矩

19.7063

μB

其他信息

原型 ID

AB2C4D12_28_spg122

分解产物

ZnFe2(SeO3)4

计算时间

2024-10-30 21:49:50.551755

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: agm020065848).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm020065848
data_agm020065848
_cell_length_a     9.55959
_cell_length_b     9.55959
_cell_length_c     9.55959
_cell_angle_alpha  109.46423
_cell_angle_beta   109.46423
_cell_angle_gamma  109.48520
_cell_volume       672.50544
_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
  Zn1 Zn 0.50000 0.50000 0.00000 1.00000
  Zn2 Zn 0.25000 0.75000 0.50000 1.00000
  Fe1 Fe 0.99568 0.62500 0.87068 1.00000
  Fe2 Fe 0.75432 0.12500 0.12932 1.00000
  Fe3 Fe 0.87500 0.00432 0.62932 1.00000
  Fe4 Fe 0.37500 0.24568 0.37068 1.00000
  Se1 Se 0.86463 0.87208 0.25654 1.00000
  Se2 Se 0.88537 0.64191 0.50745 1.00000
  Se3 Se 0.13445 0.37792 0.49255 1.00000
  Se4 Se 0.61555 0.60809 0.74346 1.00000
  Se5 Se 0.35809 0.86555 0.24346 1.00000
  Se6 Se 0.39191 0.13537 0.00745 1.00000
  Se7 Se 0.62208 0.11463 0.75654 1.00000
  Se8 Se 0.12792 0.38445 0.99255 1.00000
  O1 O 0.70292 0.69297 0.21889 1.00000
  O2 O 0.04708 0.76598 0.49006 1.00000
  O3 O 0.27592 0.55703 0.50994 1.00000
  O4 O 0.47408 0.48402 0.78111 1.00000
  O5 O 0.20122 0.82959 0.05424 1.00000
  O6 O 0.54878 0.10302 0.12838 1.00000
  O7 O 0.77535 0.14698 0.94576 1.00000
  O8 O 0.97465 0.42041 0.87162 1.00000
  O9 O 0.94039 0.32952 0.33173 1.00000
  O10 O 0.99780 0.60866 0.66827 1.00000
  O11 O 0.80961 0.64134 0.88913 1.00000
  O12 O 0.75220 0.92048 0.11087 1.00000
  O13 O 0.07952 0.19039 0.83173 1.00000
  O14 O 0.35866 0.24780 0.16827 1.00000
  O15 O 0.39134 0.05961 0.38913 1.00000
  O16 O 0.67048 0.00220 0.61087 1.00000
  O17 O 0.57959 0.45122 0.55424 1.00000
  O18 O 0.85302 0.79878 0.62838 1.00000
  O19 O 0.89698 0.02535 0.44576 1.00000
  O20 O 0.17041 0.22465 0.37162 1.00000
  O21 O 0.44297 0.95292 0.71889 1.00000
  O22 O 0.51598 0.29708 0.99006 1.00000
  O23 O 0.30703 0.52592 0.00994 1.00000
  O24 O 0.23402 0.72408 0.28111 1.00000

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