H6CIN3(OF)2

Alexandria ALEX

Alex-ID: agm005265704 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

H6CIN3(OF)2

Alex-ID

agm005265704

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

694.71

Å³

晶胞参数 a

7.0444

晶胞参数 b

10.3225

晶胞参数 c

10.5458

α 角

74.58

β 角

70.74

γ 角

89.94

组成

元素组成（原子分数）

组成信息

化学式

H6CIN3(OF)2

24.00 · 40.0%

4.00 · 6.7%

12.00 · 20.0%

8.00 · 13.3%

能量与稳定性

凸包上方能量

0.2704

eV/atom

形成能

-0.9266

eV/atom

校正后总能量

-322.9067

原始总能量

-317.2883

电子结构

间接带隙

3.7243

直接带隙

3.7435

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC2D2E3F6_1_spg2

分解产物

H5NF2 IN4 H4NF CO2 I

计算时间

2024-10-05 07:23:18

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: agm005265704).

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 agm005265704
data_agm005265704
_cell_length_a     7.04445
_cell_length_b     10.32247
_cell_length_c     10.54584
_cell_angle_alpha  74.57745
_cell_angle_beta   70.74178
_cell_angle_gamma  89.93529
_cell_volume       694.70636
_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
  H1 H 0.26020 0.97916 0.68060 1.00000
  H2 H 0.73980 0.02084 0.31940 1.00000
  H3 H 0.28113 0.95340 0.51916 1.00000
  H4 H 0.71887 0.04660 0.48084 1.00000
  H5 H 0.19582 0.23991 0.50796 1.00000
  H6 H 0.80418 0.76009 0.49204 1.00000
  H7 H 0.19434 0.16988 0.37427 1.00000
  H8 H 0.80566 0.83012 0.62573 1.00000
  H9 H 0.30201 0.79529 0.85745 1.00000
  H10 H 0.69799 0.20471 0.14255 1.00000
  H11 H 0.28679 0.63154 0.83958 1.00000
  H12 H 0.71321 0.36846 0.16042 1.00000
  H13 H 0.31868 0.74568 0.48289 1.00000
  H14 H 0.68132 0.25432 0.51711 1.00000
  H15 H 0.18487 0.49118 0.14133 1.00000
  H16 H 0.81513 0.50882 0.85867 1.00000
  H17 H 0.22365 0.46858 0.47210 1.00000
  H18 H 0.77635 0.53142 0.52790 1.00000
  H19 H 0.20032 0.31873 0.15567 1.00000
  H20 H 0.79968 0.68127 0.84433 1.00000
  H21 H 0.22861 0.57990 0.31184 1.00000
  H22 H 0.77139 0.42010 0.68816 1.00000
  H23 H 0.31679 0.60331 0.61739 1.00000
  H24 H 0.68321 0.39669 0.38261 1.00000
  C1 C 0.29699 0.78492 0.66733 1.00000
  C2 C 0.70301 0.21508 0.33267 1.00000
  C3 C 0.20472 0.37827 0.32601 1.00000
  C4 C 0.79528 0.62173 0.67399 1.00000
  I1 I 0.81453 0.70278 0.18924 1.00000
  I2 I 0.18547 0.29722 0.81076 1.00000
  I3 I 0.30701 0.96698 0.18036 1.00000
  I4 I 0.69299 0.03302 0.81964 1.00000
  N1 N 0.29321 0.91808 0.61626 1.00000
  N2 N 0.70679 0.08192 0.38374 1.00000
  N3 N 0.28994 0.73316 0.79936 1.00000
  N4 N 0.71006 0.26684 0.20064 1.00000
  N5 N 0.30896 0.70521 0.58420 1.00000
  N6 N 0.69104 0.29479 0.41580 1.00000
  N7 N 0.20706 0.39794 0.19486 1.00000
  N8 N 0.79294 0.60206 0.80514 1.00000
  N9 N 0.19789 0.25384 0.40833 1.00000
  N10 N 0.80211 0.74616 0.59167 1.00000
  N11 N 0.20952 0.48432 0.37577 1.00000
  N12 N 0.79048 0.51568 0.62423 1.00000
  O1 O 0.71699 0.58510 0.36112 1.00000
  O2 O 0.28301 0.41490 0.63888 1.00000
  O3 O 0.07935 0.68149 0.12948 1.00000
  O4 O 0.92065 0.31851 0.87052 1.00000
  O5 O 0.22243 0.99841 0.34931 1.00000
  O6 O 0.77757 0.00159 0.65069 1.00000
  O7 O 0.56689 0.03806 0.10696 1.00000
  O8 O 0.43311 0.96194 0.89304 1.00000
  F1 F 0.74409 0.56248 0.10458 1.00000
  F2 F 0.25591 0.43752 0.89542 1.00000
  F3 F 0.86768 0.85132 0.27820 1.00000
  F4 F 0.13232 0.14868 0.72180 1.00000
  F5 F 0.20465 0.14443 0.09693 1.00000
  F6 F 0.79535 0.85557 0.90307 1.00000
  F7 F 0.38754 0.78019 0.27071 1.00000
  F8 F 0.61246 0.21981 0.72929 1.00000

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