ZnFe(PO3)4

Alexandria ALEX

Alex-ID: agm022071923 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

ZnFe(PO3)4

Alex-ID

agm022071923

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

452.23

Å³

晶胞参数 a

7.3646

晶胞参数 b

7.3646

晶胞参数 c

10.0820

α 角

67.08

β 角

112.92

γ 角

109.90

组成

元素组成（原子分数）

组成信息

化学式

ZnFe(PO3)4

2.00 · 5.6%

8.00 · 22.2%

24.00 · 66.7%

能量与稳定性

凸包上方能量

0.0062

eV/atom

形成能

-2.4972

eV/atom

校正后总能量

-271.6559

原始总能量

-249.3349

电子结构

间接带隙

3.6137

直接带隙

3.6199

费米能级态密度

0.0000

总磁矩

8.0000

μB

其他信息

原型 ID

ABC4D12_66_spg2

分解产物

Fe(PO3)2 Zn(PO3)2

计算时间

2024-12-11 06:48:36

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: agm022071923).

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 agm022071923
data_agm022071923
_cell_length_a     7.36458
_cell_length_b     7.36458
_cell_length_c     10.08195
_cell_angle_alpha  67.07521
_cell_angle_beta   112.92479
_cell_angle_gamma  109.90112
_cell_volume       452.22972
_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 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  Fe1 Fe 0.05085 0.05085 0.75000 1.00000
  Fe2 Fe 0.94915 0.94915 0.25000 1.00000
  P1 P 0.68579 0.29767 0.69401 1.00000
  P2 P 0.29767 0.68579 0.80599 1.00000
  P3 P 0.31421 0.70233 0.30599 1.00000
  P4 P 0.70233 0.31421 0.19401 1.00000
  P5 P 0.27254 0.25719 0.47618 1.00000
  P6 P 0.25719 0.27254 0.02382 1.00000
  P7 P 0.72746 0.74281 0.52382 1.00000
  P8 P 0.74281 0.72746 0.97618 1.00000
  O1 O 0.68762 0.53243 0.65348 1.00000
  O2 O 0.53243 0.68762 0.84652 1.00000
  O3 O 0.31238 0.46757 0.34652 1.00000
  O4 O 0.46757 0.31238 0.15348 1.00000
  O5 O 0.49788 0.22080 0.56302 1.00000
  O6 O 0.22080 0.49788 0.93698 1.00000
  O7 O 0.50212 0.77920 0.43698 1.00000
  O8 O 0.77920 0.50212 0.06302 1.00000
  O9 O 0.65341 0.19158 0.84426 1.00000
  O10 O 0.19158 0.65341 0.65574 1.00000
  O11 O 0.34659 0.80842 0.15574 1.00000
  O12 O 0.80842 0.34659 0.34426 1.00000
  O13 O 0.87278 0.28504 0.67117 1.00000
  O14 O 0.28504 0.87278 0.82883 1.00000
  O15 O 0.12722 0.71496 0.32883 1.00000
  O16 O 0.71496 0.12722 0.17117 1.00000
  O17 O 0.19261 0.29106 0.58147 1.00000
  O18 O 0.29106 0.19261 0.91853 1.00000
  O19 O 0.80739 0.70894 0.41853 1.00000
  O20 O 0.70894 0.80739 0.08147 1.00000
  O21 O 0.15723 0.09362 0.40527 1.00000
  O22 O 0.09362 0.15723 0.09473 1.00000
  O23 O 0.84277 0.90638 0.59473 1.00000
  O24 O 0.90638 0.84277 0.90527 1.00000

获取直接链接