Zn2Fe(AsO4)2

Alexandria ALEX

Alex-ID: agm011541114 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式

Zn2Fe(AsO4)2

Alex-ID

agm011541114

元素数

位点数

空间群

P2_1 (#4)

晶系

monoclinic

体积

333.53

Å³

晶胞参数 a

4.9964

晶胞参数 b

6.1546

晶胞参数 c

10.8583

α 角

87.30

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Zn2Fe(AsO4)2

4.00 · 15.4%

2.00 · 7.7%

4.00 · 15.4%

16.00 · 61.5%

能量与稳定性

凸包上方能量

0.0233

eV/atom

形成能

-1.7670

eV/atom

校正后总能量

-165.9092

原始总能量

-149.2066

电子结构

间接带隙

1.4242

直接带隙

1.4377

费米能级态密度

-0.0004

总磁矩

8.0000

μB

其他信息

原型 ID

AB2C2D8_258_spg4

分解产物

Zn2Fe(AsO4)2

计算时间

2024-07-31 21:08:36.758973

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: agm011541114).

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 agm011541114
data_agm011541114
_cell_length_a     4.99645
_cell_length_b     6.15460
_cell_length_c     10.85832
_cell_angle_alpha  87.29640
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       333.53418
_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 0.50027 0.49351 0.75268 1.00000
  Zn2 Zn 0.00027 0.50649 0.24732 1.00000
  Zn3 Zn 0.52416 0.78481 0.03149 1.00000
  Zn4 Zn 0.02416 0.21519 0.96851 1.00000
  Fe1 Fe 0.48374 0.23655 0.47154 1.00000
  Fe2 Fe 0.98374 0.76345 0.52846 1.00000
  As1 As 0.93687 0.25652 0.65428 1.00000
  As2 As 0.43687 0.74348 0.34572 1.00000
  As3 As 0.06219 0.72393 0.84922 1.00000
  As4 As 0.56219 0.27607 0.15078 1.00000
  O1 O 0.76472 0.48713 0.59186 1.00000
  O2 O 0.26472 0.51287 0.40814 1.00000
  O3 O 0.22949 0.48940 0.90678 1.00000
  O4 O 0.72949 0.51060 0.09322 1.00000
  O5 O 0.69320 0.25941 0.29777 1.00000
  O6 O 0.19320 0.74059 0.70223 1.00000
  O7 O 0.30503 0.75430 0.19870 1.00000
  O8 O 0.80503 0.24570 0.80130 1.00000
  O9 O 0.80859 0.06022 0.56334 1.00000
  O10 O 0.30859 0.93978 0.43666 1.00000
  O11 O 0.19370 0.91999 0.94137 1.00000
  O12 O 0.69370 0.08001 0.05863 1.00000
  O13 O 0.27856 0.27175 0.64745 1.00000
  O14 O 0.77856 0.72825 0.35255 1.00000
  O15 O 0.71947 0.72275 0.85532 1.00000
  O16 O 0.21947 0.27725 0.14468 1.00000

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