FeP2H18(NF2)6

Alexandria ALEX

Alex-ID: agm006305142 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

FeP2H18(NF2)6

Alex-ID

agm006305142

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

433.39

Å³

晶胞参数 a

8.4573

晶胞参数 b

8.4788

晶胞参数 c

8.4799

α 角

60.44

β 角

60.18

γ 角

60.43

组成

元素组成（原子分数）

组成信息

化学式

FeP2H18(NF2)6

1.00 · 2.6%

2.00 · 5.1%

18.00 · 46.2%

6.00 · 15.4%

12.00 · 30.8%

能量与稳定性

凸包上方能量

0.0240

eV/atom

形成能

-1.5462

eV/atom

校正后总能量

-202.6613

原始总能量

-199.9283

电子结构

间接带隙

3.4004

直接带隙

3.4031

费米能级态密度

0.0000

总磁矩

4.0009

μB

其他信息

原型 ID

AB2C6D12E18_0_spg1

分解产物

FeF2 PNF2 H4NF PF5

计算时间

2024-11-10 00:27:11.682447

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: agm006305142).

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 agm006305142
data_agm006305142
_cell_length_a     8.45727
_cell_length_b     8.47879
_cell_length_c     8.47987
_cell_angle_alpha  60.44333
_cell_angle_beta   60.18291
_cell_angle_gamma  60.43176
_cell_volume       433.39454
_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 0.98872 0.00358 0.01154 1.00000
  P1 P 0.73505 0.75514 0.76015 1.00000
  P2 P 0.24199 0.25269 0.26170 1.00000
  H1 H 0.09991 0.33298 0.82461 1.00000
  H2 H 0.24333 0.19135 0.69320 1.00000
  H3 H 0.10667 0.84099 0.73356 1.00000
  H4 H 0.28353 0.15009 0.88309 1.00000
  H5 H 0.20631 0.67456 0.89786 1.00000
  H6 H 0.30050 0.84370 0.73197 1.00000
  H7 H 0.20664 0.88545 0.23910 1.00000
  H8 H 0.76011 0.12277 0.79421 1.00000
  H9 H 0.30738 0.72279 0.13525 1.00000
  H10 H 0.87045 0.28061 0.69035 1.00000
  H11 H 0.67096 0.17272 0.28146 1.00000
  H12 H 0.73792 0.81277 0.33139 1.00000
  H13 H 0.69089 0.85955 0.14357 1.00000
  H14 H 0.67602 0.29396 0.88226 1.00000
  H15 H 0.86336 0.15720 0.29936 1.00000
  H16 H 0.11256 0.71788 0.32740 1.00000
  H17 H 0.78094 0.33225 0.12610 1.00000
  H18 H 0.87658 0.67498 0.19580 1.00000
  N1 N 0.17695 0.19257 0.83176 1.00000
  N2 N 0.17249 0.81792 0.82034 1.00000
  N3 N 0.80045 0.20008 0.82134 1.00000
  N4 N 0.17730 0.80761 0.20150 1.00000
  N5 N 0.80039 0.81463 0.19194 1.00000
  N6 N 0.80398 0.18921 0.20309 1.00000
  F1 F 0.60508 0.87209 0.91496 1.00000
  F2 F 0.59502 0.62297 0.88034 1.00000
  F3 F 0.59650 0.91058 0.62845 1.00000
  F4 F 0.87444 0.59880 0.89201 1.00000
  F5 F 0.86579 0.63844 0.60530 1.00000
  F6 F 0.87541 0.88755 0.64085 1.00000
  F7 F 0.10515 0.11685 0.38068 1.00000
  F8 F 0.10933 0.36781 0.41811 1.00000
  F9 F 0.10119 0.40726 0.13120 1.00000
  F10 F 0.38215 0.09900 0.39226 1.00000
  F11 F 0.37410 0.13724 0.10558 1.00000
  F12 F 0.37866 0.38817 0.14217 1.00000

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