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H5CN7O2

Alexandria ALEX

Alex-ID: agm005283296 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
H5CN7O2
Alex-ID
agm005283296
元素数
4
位点数
60
空间群
P2_1/c (#14)
晶系
monoclinic
体积
601.94
ų
晶胞参数 a
7.3358
Å
晶胞参数 b
8.1052
Å
晶胞参数 c
10.4472
Å
α 角
90.00
°
β 角
90.00
°
γ 角
104.30
°

组成

元素组成（原子分数）
组成信息
化学式
H5CN7O2
H
20.00 · 33.3%
C
4.00 · 6.7%
N
28.00 · 46.7%
O
8.00 · 13.3%

能量与稳定性

凸包上方能量
0.3245
eV/atom
形成能
-0.3297
eV/atom
校正后总能量
-383.8048
eV
原始总能量
-378.1865
eV

电子结构

间接带隙
2.2879
eV
直接带隙
2.3280
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C5D7_13_spg14

分解产物

H6C(NO)2 H5CNO3 HCNO N2

计算时间

2024-10-19 03:07:57

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: agm005283296).

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 agm005283296
data_agm005283296
_cell_length_a     7.33582
_cell_length_b     8.10525
_cell_length_c     10.44725
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.29626
_cell_volume       601.94193
_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 0.13684 0.77606 0.37400 1.00000
  H2 H 0.86316 0.22394 0.62600 1.00000
  H3 H 0.36316 0.22394 0.87400 1.00000
  H4 H 0.63684 0.77606 0.12600 1.00000
  H5 H 0.31556 0.09525 0.67140 1.00000
  H6 H 0.68444 0.90475 0.32860 1.00000
  H7 H 0.18444 0.90475 0.17140 1.00000
  H8 H 0.81556 0.09525 0.82860 1.00000
  H9 H 0.05069 0.58918 0.30571 1.00000
  H10 H 0.94931 0.41082 0.69429 1.00000
  H11 H 0.44931 0.41082 0.80571 1.00000
  H12 H 0.55069 0.58918 0.19429 1.00000
  H13 H 0.09667 0.71127 0.10508 1.00000
  H14 H 0.90333 0.28873 0.89492 1.00000
  H15 H 0.40333 0.28873 0.60508 1.00000
  H16 H 0.59667 0.71127 0.39492 1.00000
  H17 H 0.19292 0.25004 0.68831 1.00000
  H18 H 0.80708 0.74996 0.31169 1.00000
  H19 H 0.30708 0.74996 0.18831 1.00000
  H20 H 0.69292 0.25004 0.81169 1.00000
  C1 C 0.12404 0.24414 0.22161 1.00000
  C2 C 0.87596 0.75586 0.77839 1.00000
  C3 C 0.37596 0.75586 0.72161 1.00000
  C4 C 0.62404 0.24414 0.27839 1.00000
  N1 N 0.08508 0.32004 0.03390 1.00000
  N2 N 0.91492 0.67996 0.96610 1.00000
  N3 N 0.41492 0.67996 0.53390 1.00000
  N4 N 0.58508 0.32004 0.46610 1.00000
  N5 N 0.06731 0.36376 0.15554 1.00000
  N6 N 0.93269 0.63624 0.84446 1.00000
  N7 N 0.43269 0.63624 0.65554 1.00000
  N8 N 0.56731 0.36376 0.34446 1.00000
  N9 N 0.15194 0.18049 0.02862 1.00000
  N10 N 0.84806 0.81951 0.97138 1.00000
  N11 N 0.34806 0.81951 0.52862 1.00000
  N12 N 0.65194 0.18049 0.47138 1.00000
  N13 N 0.17657 0.12915 0.14708 1.00000
  N14 N 0.82343 0.87085 0.85292 1.00000
  N15 N 0.32343 0.87085 0.64708 1.00000
  N16 N 0.67657 0.12915 0.35292 1.00000
  N17 N 0.12675 0.23941 0.35911 1.00000
  N18 N 0.87325 0.76059 0.64089 1.00000
  N19 N 0.37325 0.76059 0.85911 1.00000
  N20 N 0.62675 0.23941 0.14089 1.00000
  N21 N 0.32856 0.22688 0.68391 1.00000
  N22 N 0.67144 0.77312 0.31609 1.00000
  N23 N 0.17144 0.77312 0.18391 1.00000
  N24 N 0.82856 0.22688 0.81609 1.00000
  N25 N 0.05881 0.71732 0.29719 1.00000
  N26 N 0.94119 0.28268 0.70281 1.00000
  N27 N 0.44119 0.28268 0.79719 1.00000
  N28 N 0.55881 0.71732 0.20281 1.00000
  O1 O 0.09135 0.36138 0.41778 1.00000
  O2 O 0.90865 0.63862 0.58222 1.00000
  O3 O 0.40865 0.63862 0.91778 1.00000
  O4 O 0.59135 0.36138 0.08222 1.00000
  O5 O 0.16446 0.11387 0.41091 1.00000
  O6 O 0.83554 0.88613 0.58909 1.00000
  O7 O 0.33554 0.88613 0.91091 1.00000
  O8 O 0.66446 0.11387 0.08909 1.00000
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