Na2Fe(PO3)4

Alexandria ALEX

Alex-ID: agm020189337 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Na2Fe(PO3)4

Alex-ID

agm020189337

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

309.81

Å³

晶胞参数 a

5.4716

晶胞参数 b

7.1232

晶胞参数 c

8.8590

α 角

107.25

β 角

98.32

γ 角

104.69

组成

元素组成（原子分数）

组成信息

化学式

Na2Fe(PO3)4

2.00 · 10.5%

1.00 · 5.3%

4.00 · 21.1%

12.00 · 63.2%

能量与稳定性

凸包上方能量

0.0069

eV/atom

形成能

-2.5811

eV/atom

校正后总能量

-141.2794

原始总能量

-130.1190

电子结构

间接带隙

3.6527

直接带隙

3.6640

费米能级态密度

0.0000

总磁矩

4.0000

μB

其他信息

原型 ID

AB2C4D12_111_spg2

分解产物

Na2Fe(PO3)4

计算时间

2024-12-22 16:11:50

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: agm020189337).

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 agm020189337
data_agm020189337
_cell_length_a     5.47162
_cell_length_b     7.12321
_cell_length_c     8.85898
_cell_angle_alpha  107.25101
_cell_angle_beta   98.31813
_cell_angle_gamma  104.68617
_cell_volume       309.81265
_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 0.32612 0.05357 0.35740 1.00000
  Na2 Na 0.67388 0.94643 0.64260 1.00000
  Fe1 Fe 0.00000 0.00000 0.00000 1.00000
  P1 P 0.36757 0.70186 0.89020 1.00000
  P2 P 0.31745 0.24816 0.78114 1.00000
  P3 P 0.68255 0.75184 0.21886 1.00000
  P4 P 0.63243 0.29814 0.10980 1.00000
  O1 O 0.11928 0.75375 0.86988 1.00000
  O2 O 0.43400 0.68510 0.06852 1.00000
  O3 O 0.39844 0.16440 0.14192 1.00000
  O4 O 0.31057 0.46816 0.76919 1.00000
  O5 O 0.92923 0.85428 0.17928 1.00000
  O6 O 0.61558 0.86529 0.37033 1.00000
  O7 O 0.38442 0.13471 0.62967 1.00000
  O8 O 0.07077 0.14572 0.82072 1.00000
  O9 O 0.68943 0.53184 0.23081 1.00000
  O10 O 0.60156 0.83560 0.85808 1.00000
  O11 O 0.56600 0.31490 0.93148 1.00000
  O12 O 0.88072 0.24625 0.13012 1.00000

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