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PH6C(NF2)3

Alexandria ALEX

Alex-ID: agm003242544 · 空间群: R-3m (#166)

Alexandria Database API

基础信息

化学式
PH6C(NF2)3
Alex-ID
agm003242544
元素数
5
位点数
34
空间群
R-3m (#166)
晶系
trigonal
体积
350.82
ų
晶胞参数 a
7.5597
Å
晶胞参数 b
7.5597
Å
晶胞参数 c
7.5597
Å
α 角
66.92
°
β 角
66.92
°
γ 角
66.92
°

组成

元素组成（原子分数）
组成信息
化学式
PH6C(NF2)3
C
2.00 · 5.9%
F
12.00 · 35.3%
H
12.00 · 35.3%
N
6.00 · 17.6%
P
2.00 · 5.9%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-1.6202
eV/atom
校正后总能量
-187.9935
eV
原始总能量
-187.9935
eV

电子结构

间接带隙
5.1622
eV
直接带隙
5.1801
eV
费米能级态密度
0.0000
总磁矩
-0.0016
μB

其他信息

原型 ID

ABC3D6E6_0_spg166

分解产物

PH6C(NF2)3

计算时间

2021-12-16 23:16:46.350060

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: agm003242544).

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 agm003242544
data_agm003242544
_cell_length_a     7.55972
_cell_length_b     7.55972
_cell_length_c     7.55972
_cell_angle_alpha  66.91604
_cell_angle_beta   66.91604
_cell_angle_gamma  66.91604
_cell_volume       350.81669
_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
  C1 C 0.24458 0.24458 0.24458 1.00000
  C2 C 0.75542 0.75542 0.75542 1.00000
  F1 F 0.14698 0.14698 0.86855 1.00000
  F2 F 0.86855 0.14698 0.14698 1.00000
  F3 F 0.14698 0.86855 0.14698 1.00000
  F4 F 0.13145 0.85302 0.85302 1.00000
  F5 F 0.85302 0.85302 0.13145 1.00000
  F6 F 0.85302 0.13145 0.85302 1.00000
  F7 F 0.53844 0.53844 0.26042 1.00000
  F8 F 0.26042 0.53844 0.53844 1.00000
  F9 F 0.53844 0.26042 0.53844 1.00000
  F10 F 0.73958 0.46156 0.46156 1.00000
  F11 F 0.46156 0.46156 0.73958 1.00000
  F12 F 0.46156 0.73958 0.46156 1.00000
  H1 H 0.22122 0.01309 0.50368 1.00000
  H2 H 0.50368 0.22122 0.01309 1.00000
  H3 H 0.01309 0.50368 0.22122 1.00000
  H4 H 0.49632 0.98691 0.77878 1.00000
  H5 H 0.98691 0.77878 0.49632 1.00000
  H6 H 0.77878 0.49632 0.98691 1.00000
  H7 H 0.77878 0.98691 0.49632 1.00000
  H8 H 0.49632 0.77878 0.98691 1.00000
  H9 H 0.98691 0.49632 0.77878 1.00000
  H10 H 0.50368 0.01309 0.22122 1.00000
  H11 H 0.01309 0.22122 0.50368 1.00000
  H12 H 0.22122 0.50368 0.01309 1.00000
  N1 N 0.15187 0.15187 0.42960 1.00000
  N2 N 0.42960 0.15187 0.15187 1.00000
  N3 N 0.15187 0.42960 0.15187 1.00000
  N4 N 0.57040 0.84813 0.84813 1.00000
  N5 N 0.84813 0.84813 0.57040 1.00000
  N6 N 0.84813 0.57040 0.84813 1.00000
  P1 P 0.00000 0.00000 0.00000 1.00000
  P2 P 0.50000 0.50000 0.50000 1.00000
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