FePH5NO4F

Alexandria ALEX

Alex-ID: agm005251012 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式

FePH5NO4F

Alex-ID

agm005251012

元素数

位点数

空间群

Pc (#7)

晶系

monoclinic

体积

266.66

Å³

晶胞参数 a

9.1179

晶胞参数 b

4.9937

晶胞参数 c

7.6842

α 角

49.66

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

FePH5NO4F

2.00 · 7.7%

10.00 · 38.5%

2.00 · 7.7%

8.00 · 30.8%

2.00 · 7.7%

能量与稳定性

凸包上方能量

0.0300

eV/atom

形成能

-1.7190

eV/atom

校正后总能量

-163.2475

原始总能量

-152.1632

电子结构

间接带隙

3.7299

直接带隙

3.8019

费米能级态密度

0.0000

总磁矩

8.0001

μB

其他信息

原型 ID

ABCDE4F5_3_spg7

分解产物

PH6NO4 H4NF Fe2PO4F

计算时间

2023-05-10 15:16:35.123300

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: agm005251012).

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 agm005251012
data_agm005251012
_cell_length_a     9.11786
_cell_length_b     4.99371
_cell_length_c     7.68415
_cell_angle_alpha  49.65512
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.66111
_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
  Fe1 Fe 0.53152 0.88804 0.51357 1.00000
  Fe2 Fe 0.46848 0.88804 0.01357 1.00000
  P1 P 0.68571 0.48585 0.00315 1.00000
  P2 P 0.31429 0.48585 0.50315 1.00000
  H1 H 0.00342 0.37599 0.47159 1.00000
  H2 H 0.99658 0.37599 0.97159 1.00000
  H3 H 0.82036 0.42837 0.48321 1.00000
  H4 H 0.17964 0.42837 0.98321 1.00000
  H5 H 0.88302 0.04196 0.56979 1.00000
  H6 H 0.88481 0.39720 0.28710 1.00000
  H7 H 0.11519 0.39720 0.78710 1.00000
  H8 H 0.11698 0.04196 0.06979 1.00000
  H9 H 0.70018 0.31516 0.81156 1.00000
  H10 H 0.29982 0.31516 0.31156 1.00000
  N1 N 0.89898 0.30864 0.45220 1.00000
  N2 N 0.10102 0.30864 0.95220 1.00000
  O1 O 0.15196 0.55757 0.50073 1.00000
  O2 O 0.84804 0.55757 0.00073 1.00000
  O3 O 0.33050 0.18682 0.47961 1.00000
  O4 O 0.66950 0.18682 0.97961 1.00000
  O5 O 0.39485 0.36188 0.72072 1.00000
  O6 O 0.40290 0.81264 0.30137 1.00000
  O7 O 0.59710 0.81264 0.80137 1.00000
  O8 O 0.60515 0.36188 0.22072 1.00000
  F1 F 0.72221 0.59978 0.56540 1.00000
  F2 F 0.27779 0.59978 0.06540 1.00000

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