Fe(NF4)2

Alexandria ALEX

Alex-ID: agm005961850 · 空间群: C2/c (#15)

Alexandria Database API

基础信息

化学式

Fe(NF4)2

Alex-ID

agm005961850

元素数

位点数

空间群

C2/c (#15)

晶系

monoclinic

体积

371.78

Å³

晶胞参数 a

4.8153

晶胞参数 b

6.7502

晶胞参数 c

12.5343

α 角

80.97

β 角

78.93

γ 角

69.10

组成

元素组成（原子分数）

组成信息

化学式

Fe(NF4)2

2.00 · 9.1%

4.00 · 18.2%

16.00 · 72.7%

能量与稳定性

凸包上方能量

0.2629

eV/atom

形成能

-1.2979

eV/atom

校正后总能量

-100.0171

原始总能量

-94.5511

电子结构

间接带隙

0.0000

直接带隙

0.0193

费米能级态密度

13.1906

总磁矩

12.0000

μB

其他信息

原型 ID

AB2C8_1930_spg15

分解产物

FeF3 NF3 N2

计算时间

2023-09-28 07:19:33

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: agm005961850).

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 agm005961850
data_agm005961850
_cell_length_a     4.81525
_cell_length_b     6.75017
_cell_length_c     12.53429
_cell_angle_alpha  80.96760
_cell_angle_beta   78.92559
_cell_angle_gamma  69.10378
_cell_volume       371.78388
_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 0.95625 0.75000 0.25000 1.00000
  Fe2 Fe 0.04375 0.25000 0.75000 1.00000
  N1 N 0.88946 0.84381 0.92830 1.00000
  N2 N 0.33843 0.34381 0.42830 1.00000
  N3 N 0.66157 0.65619 0.57170 1.00000
  N4 N 0.11054 0.15619 0.07170 1.00000
  F1 F 0.36028 0.72946 0.58546 1.00000
  F2 F 0.05273 0.99107 0.25056 1.00000
  F3 F 0.79218 0.77530 0.12589 1.00000
  F4 F 0.26448 0.17634 0.41382 1.00000
  F5 F 0.20782 0.22470 0.87411 1.00000
  F6 F 0.85464 0.32366 0.08618 1.00000
  F7 F 0.73552 0.82366 0.58618 1.00000
  F8 F 0.30662 0.27530 0.62589 1.00000
  F9 F 0.14536 0.67634 0.91382 1.00000
  F10 F 0.67519 0.77054 0.91454 1.00000
  F11 F 0.70563 0.49107 0.75056 1.00000
  F12 F 0.29437 0.50893 0.24944 1.00000
  F13 F 0.32481 0.22946 0.08546 1.00000
  F14 F 0.69338 0.72470 0.37411 1.00000
  F15 F 0.63972 0.27054 0.41454 1.00000
  F16 F 0.94727 0.00893 0.74944 1.00000

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