Zn(FeO2)2

Alexandria ALEX

Alex-ID: agm005245346 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式

Zn(FeO2)2

Alex-ID

agm005245346

元素数

位点数

空间群

R3m (#160)

晶系

trigonal

体积

575.12

Å³

晶胞参数 a

5.8848

晶胞参数 b

5.8848

晶胞参数 c

23.5037

α 角

59.95

β 角

59.95

γ 角

60.00

组成

元素组成（原子分数）

组成信息

化学式

Zn(FeO2)2

8.00 · 14.3%

16.00 · 28.6%

32.00 · 57.1%

能量与稳定性

凸包上方能量

0.3309

eV/atom

形成能

-1.4851

eV/atom

校正后总能量

-387.4559

原始总能量

-321.2546

电子结构

间接带隙

1.5778

直接带隙

1.5934

费米能级态密度

-0.0001

总磁矩

6.0055

μB

其他信息

原型 ID

AB2C4_4_spg8

分解产物

Fe2O3 ZnO

计算时间

2023-01-01 22:41:50.749678

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: agm005245346).

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 agm005245346
data_agm005245346
_cell_length_a     5.88481
_cell_length_b     5.88481
_cell_length_c     23.50374
_cell_angle_alpha  59.95001
_cell_angle_beta   59.95001
_cell_angle_gamma  60.00000
_cell_volume       575.12042
_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 0.00698 0.00698 0.99476 1.00000
  Zn2 Zn 0.00528 0.00528 0.24604 1.00000
  Zn3 Zn 0.62910 0.62910 0.02817 1.00000
  Zn4 Zn 0.99699 0.99699 0.50226 1.00000
  Zn5 Zn 0.00089 0.00089 0.74933 1.00000
  Zn6 Zn 0.62505 0.62505 0.28122 1.00000
  Zn7 Zn 0.24581 0.24581 0.56564 1.00000
  Zn8 Zn 0.24873 0.24873 0.81345 1.00000
  Fe1 Fe 0.24843 0.24843 0.06368 1.00000
  Fe2 Fe 0.12246 0.62733 0.15572 1.00000
  Fe3 Fe 0.62733 0.12246 0.15572 1.00000
  Fe4 Fe 0.24707 0.24707 0.31469 1.00000
  Fe5 Fe 0.62733 0.62733 0.15572 1.00000
  Fe6 Fe 0.11889 0.62276 0.40890 1.00000
  Fe7 Fe 0.62276 0.11889 0.40890 1.00000
  Fe8 Fe 0.62276 0.62276 0.40890 1.00000
  Fe9 Fe 0.12397 0.62376 0.65713 1.00000
  Fe10 Fe 0.62376 0.12397 0.65713 1.00000
  Fe11 Fe 0.62186 0.62186 0.53360 1.00000
  Fe12 Fe 0.62376 0.62376 0.65713 1.00000
  Fe13 Fe 0.12733 0.62836 0.90399 1.00000
  Fe14 Fe 0.62615 0.62615 0.78039 1.00000
  Fe15 Fe 0.62836 0.12733 0.90399 1.00000
  Fe16 Fe 0.62836 0.62836 0.90399 1.00000
  O1 O 0.37601 0.37601 0.09997 1.00000
  O2 O 0.38277 0.38277 0.21293 1.00000
  O3 O 0.37601 0.84809 0.09997 1.00000
  O4 O 0.84809 0.37601 0.09997 1.00000
  O5 O 0.41252 0.87220 0.21077 1.00000
  O6 O 0.37250 0.37250 0.35184 1.00000
  O7 O 0.87220 0.41252 0.21077 1.00000
  O8 O 0.38509 0.38509 0.46118 1.00000
  O9 O 0.37250 0.84762 0.35184 1.00000
  O10 O 0.86444 0.86444 0.10167 1.00000
  O11 O 0.87220 0.87220 0.21077 1.00000
  O12 O 0.84762 0.37250 0.35184 1.00000
  O13 O 0.41267 0.85767 0.46800 1.00000
  O14 O 0.38613 0.38613 0.59826 1.00000
  O15 O 0.85767 0.41267 0.46800 1.00000
  O16 O 0.38820 0.38820 0.70885 1.00000
  O17 O 0.38613 0.83468 0.59826 1.00000
  O18 O 0.86099 0.86099 0.35426 1.00000
  O19 O 0.83468 0.38613 0.59826 1.00000
  O20 O 0.85767 0.85767 0.46800 1.00000
  O21 O 0.41388 0.86345 0.71480 1.00000
  O22 O 0.39086 0.39086 0.84548 1.00000
  O23 O 0.86345 0.41388 0.71480 1.00000
  O24 O 0.38416 0.38416 0.96188 1.00000
  O25 O 0.39086 0.83635 0.84548 1.00000
  O26 O 0.86023 0.86023 0.60483 1.00000
  O27 O 0.83635 0.39086 0.84548 1.00000
  O28 O 0.86345 0.86345 0.71480 1.00000
  O29 O 0.41382 0.87645 0.95832 1.00000
  O30 O 0.87645 0.41382 0.95832 1.00000
  O31 O 0.86454 0.86454 0.85160 1.00000
  O32 O 0.87645 0.87645 0.95832 1.00000

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