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Na2Fe2P2O8F

Alexandria ALEX

Alex-ID: agm006234530 · 空间群: Pbcn (#60)

Alexandria Database API

基础信息

化学式
Na2Fe2P2O8F
Alex-ID
agm006234530
元素数
5
位点数
60
空间群
Pbcn (#60)
晶系
orthorhombic
体积
832.12
ų
晶胞参数 a
5.1336
Å
晶胞参数 b
11.1461
Å
晶胞参数 c
14.5424
Å
α 角
90.00
°
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
Na2Fe2P2O8F
Na
8.00 · 13.3%
Fe
8.00 · 13.3%
P
8.00 · 13.3%
O
32.00 · 53.3%
F
4.00 · 6.7%

能量与稳定性

凸包上方能量
0.0691
eV/atom
形成能
-2.4656
eV/atom
校正后总能量
-433.8108
eV
原始总能量
-389.4735
eV

电子结构

间接带隙
0.7466
eV
直接带隙
0.7885
eV
费米能级态密度
-0.6627
总磁矩
36.0000
μB

其他信息

原型 ID

AB2C2D2E8_12_spg60

分解产物

Na3Fe2P2O8F3 Fe3(PO4)2 Na3Fe3(PO4)4 Na2FePO4F

计算时间

2024-10-22 05:54:08

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: agm006234530).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm006234530
data_agm006234530
_cell_length_a     5.13361
_cell_length_b     11.14614
_cell_length_c     14.54243
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       832.11686
_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 0.25354 0.34502 0.75455 1.00000
  Na2 Na 0.24646 0.84502 0.74545 1.00000
  Na3 Na 0.75354 0.65498 0.74545 1.00000
  Na4 Na 0.74646 0.15498 0.75455 1.00000
  Na5 Na 0.74646 0.65498 0.24545 1.00000
  Na6 Na 0.75354 0.15498 0.25455 1.00000
  Na7 Na 0.24646 0.34502 0.25455 1.00000
  Na8 Na 0.25354 0.84502 0.24545 1.00000
  Fe1 Fe 0.17494 0.33818 0.99094 1.00000
  Fe2 Fe 0.32506 0.83818 0.50906 1.00000
  Fe3 Fe 0.67494 0.66182 0.50906 1.00000
  Fe4 Fe 0.82506 0.16182 0.99094 1.00000
  Fe5 Fe 0.82506 0.66182 0.00906 1.00000
  Fe6 Fe 0.67494 0.16182 0.49094 1.00000
  Fe7 Fe 0.32506 0.33818 0.49094 1.00000
  Fe8 Fe 0.17494 0.83818 0.00906 1.00000
  P1 P 0.16478 0.08988 0.61327 1.00000
  P2 P 0.33522 0.58988 0.88673 1.00000
  P3 P 0.66478 0.91012 0.88673 1.00000
  P4 P 0.83522 0.41012 0.61327 1.00000
  P5 P 0.83522 0.91012 0.38673 1.00000
  P6 P 0.66478 0.41012 0.11327 1.00000
  P7 P 0.33522 0.08988 0.11327 1.00000
  P8 P 0.16478 0.58988 0.38673 1.00000
  O1 O 0.22502 0.95384 0.60315 1.00000
  O2 O 0.27498 0.45384 0.89685 1.00000
  O3 O 0.72502 0.04616 0.89685 1.00000
  O4 O 0.77498 0.54616 0.60315 1.00000
  O5 O 0.77498 0.04616 0.39685 1.00000
  O6 O 0.72502 0.54616 0.10315 1.00000
  O7 O 0.27498 0.95384 0.10315 1.00000
  O8 O 0.22502 0.45384 0.39685 1.00000
  O9 O 0.25927 0.13701 0.70520 1.00000
  O10 O 0.24073 0.63701 0.79480 1.00000
  O11 O 0.75927 0.86299 0.79480 1.00000
  O12 O 0.74073 0.36299 0.70520 1.00000
  O13 O 0.74073 0.86299 0.29480 1.00000
  O14 O 0.75927 0.36299 0.20520 1.00000
  O15 O 0.24073 0.13701 0.20520 1.00000
  O16 O 0.25927 0.63701 0.29480 1.00000
  O17 O 0.86648 0.11011 0.60072 1.00000
  O18 O 0.63352 0.61011 0.89928 1.00000
  O19 O 0.36648 0.88989 0.89928 1.00000
  O20 O 0.13352 0.38989 0.60072 1.00000
  O21 O 0.13352 0.88989 0.39928 1.00000
  O22 O 0.36648 0.38989 0.10072 1.00000
  O23 O 0.63352 0.11011 0.10072 1.00000
  O24 O 0.86648 0.61011 0.39928 1.00000
  O25 O 0.29831 0.15670 0.52847 1.00000
  O26 O 0.20169 0.65670 0.97153 1.00000
  O27 O 0.79831 0.84330 0.97153 1.00000
  O28 O 0.70169 0.34330 0.52847 1.00000
  O29 O 0.70169 0.84330 0.47153 1.00000
  O30 O 0.79831 0.34330 0.02847 1.00000
  O31 O 0.20169 0.15670 0.02847 1.00000
  O32 O 0.29831 0.65670 0.47153 1.00000
  F1 F 0.00000 0.25000 0.88005 1.00000
  F2 F 0.50000 0.75000 0.61995 1.00000
  F3 F 0.00000 0.75000 0.11995 1.00000
  F4 F 0.50000 0.25000 0.38005 1.00000
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