NaFe2P2(H2O5)2

Alexandria ALEX

Alex-ID: agm007377484 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

NaFe2P2(H2O5)2

Alex-ID

agm007377484

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

200.29

Å³

晶胞参数 a

5.2752

晶胞参数 b

5.3335

晶胞参数 c

7.8006

α 角

103.96

β 角

102.93

γ 角

101.22

组成

元素组成（原子分数）

组成信息

化学式

NaFe2P2(H2O5)2

1.00 · 5.3%

2.00 · 10.5%

4.00 · 21.1%

10.00 · 52.6%

能量与稳定性

凸包上方能量

0.0301

eV/atom

形成能

-2.0908

eV/atom

校正后总能量

-131.3308

原始总能量

-118.8418

电子结构

间接带隙

1.7018

直接带隙

1.7261

费米能级态密度

0.0000

总磁矩

9.0001

μB

其他信息

原型 ID

AB2C2D4E10_15_spg1

分解产物

Na3Fe3(PO4)4 Fe3(PO4)2 H2O

计算时间

2024-05-11 14:12:41.331832

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: agm007377484).

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 agm007377484
data_agm007377484
_cell_length_a     5.27521
_cell_length_b     5.33353
_cell_length_c     7.80060
_cell_angle_alpha  103.95615
_cell_angle_beta   102.93041
_cell_angle_gamma  101.22455
_cell_volume       200.29415
_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
  Na1 Na 0.07069 0.35319 0.90291 1.00000
  Fe1 Fe 0.99544 0.49506 0.49310 1.00000
  Fe2 Fe 0.51438 0.00784 0.00990 1.00000
  P1 P 0.43584 0.58229 0.26388 1.00000
  P2 P 0.56415 0.43291 0.74172 1.00000
  H1 H 0.87445 0.96360 0.30631 1.00000
  H2 H 0.07790 0.15656 0.22759 1.00000
  H3 H 0.12979 0.00615 0.67182 1.00000
  H4 H 0.91458 0.83370 0.76061 1.00000
  O1 O 0.36379 0.72773 0.11845 1.00000
  O2 O 0.29487 0.65733 0.41545 1.00000
  O3 O 0.62982 0.29619 0.89378 1.00000
  O4 O 0.71819 0.34396 0.59951 1.00000
  O5 O 0.74884 0.66376 0.34770 1.00000
  O6 O 0.32579 0.27413 0.16567 1.00000
  O7 O 0.25078 0.33795 0.65417 1.00000
  O8 O 0.66620 0.74183 0.82526 1.00000
  O9 O 0.09525 0.85533 0.72585 1.00000
  O10 O 0.90423 0.13299 0.26917 1.00000

获取直接链接