NaFe2H4Pb2(O2F3)2

Alexandria ALEX

Alex-ID: agm006258396 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

NaFe2H4Pb2(O2F3)2

Alex-ID

agm006258396

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

259.80

Å³

晶胞参数 a

5.2967

晶胞参数 b

7.0114

晶胞参数 c

7.4606

α 角

109.14

β 角

93.14

γ 角

94.86

组成

元素组成（原子分数）

组成信息

化学式

NaFe2H4Pb2(O2F3)2

1.00 · 5.3%

2.00 · 10.5%

4.00 · 21.1%

2.00 · 10.5%

4.00 · 21.1%

6.00 · 31.6%

能量与稳定性

凸包上方能量

0.0555

eV/atom

形成能

-2.0961

eV/atom

校正后总能量

-106.8018

原始总能量

-98.5266

电子结构

间接带隙

0.5890

直接带隙

0.6068

费米能级态密度

-0.2254

总磁矩

9.0000

μB

其他信息

原型 ID

AB2C2D4E4F6_6_spg2

分解产物

Fe(HO)2 FeHO2 Na2FeF4 H2O PbF2

计算时间

2024-05-04 03:36:51.802981

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: agm006258396).

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 agm006258396
data_agm006258396
_cell_length_a     5.29670
_cell_length_b     7.01137
_cell_length_c     7.46060
_cell_angle_alpha  109.14204
_cell_angle_beta   93.13614
_cell_angle_gamma  94.85792
_cell_volume       259.80255
_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 0.50000 0.00000 0.50000 1.00000
  Fe1 Fe 0.88388 0.32167 0.83829 1.00000
  Fe2 Fe 0.11612 0.67833 0.16171 1.00000
  H1 H 0.32450 0.53758 0.83328 1.00000
  H2 H 0.67550 0.46242 0.16672 1.00000
  H3 H 0.30408 0.13012 0.87416 1.00000
  H4 H 0.69592 0.86988 0.12584 1.00000
  Pb1 Pb 0.10313 0.21129 0.24781 1.00000
  Pb2 Pb 0.89687 0.78871 0.75219 1.00000
  O1 O 0.14908 0.56707 0.86804 1.00000
  O2 O 0.85092 0.43293 0.13196 1.00000
  O3 O 0.12306 0.12915 0.90275 1.00000
  O4 O 0.87694 0.87085 0.09725 1.00000
  F1 F 0.60217 0.07786 0.80715 1.00000
  F2 F 0.39783 0.92214 0.19285 1.00000
  F3 F 0.61296 0.48707 0.78532 1.00000
  F4 F 0.38704 0.51293 0.21468 1.00000
  F5 F 0.87540 0.19769 0.54883 1.00000
  F6 F 0.12460 0.80231 0.45117 1.00000

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