H10C3NClO4

Alexandria ALEX

Alex-ID: agm005246927 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

H10C3NClO4

Alex-ID

agm005246927

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

383.41

Å³

晶胞参数 a

8.9557

晶胞参数 b

5.6759

晶胞参数 c

7.8014

α 角

75.21

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

H10C3NClO4

20.00 · 52.6%

6.00 · 15.8%

2.00 · 5.3%

8.00 · 21.1%

能量与稳定性

凸包上方能量

0.5891

eV/atom

形成能

-0.4817

eV/atom

校正后总能量

-196.5222

原始总能量

-190.9039

电子结构

间接带隙

5.5519

直接带隙

5.5666

费米能级态密度

0.0000

总磁矩

0.3963

μB

其他信息

原型 ID

ABC3D4E10_3_spg4

分解产物

H4NCl H2O CO2 C

计算时间

2023-05-20 06:25:26.537168

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: agm005246927).

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 agm005246927
data_agm005246927
_cell_length_a     8.95572
_cell_length_b     5.67589
_cell_length_c     7.80141
_cell_angle_alpha  75.20677
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       383.41453
_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 0.51370 0.94221 0.27583 1.00000
  H2 H 0.60581 0.21143 0.14964 1.00000
  H3 H 0.24892 0.03261 0.01663 1.00000
  H4 H 0.74892 0.96739 0.98337 1.00000
  H5 H 0.74925 0.76616 0.37257 1.00000
  H6 H 0.64878 0.70434 0.10633 1.00000
  H7 H 0.11674 0.86816 0.61252 1.00000
  H8 H 0.24925 0.23384 0.62743 1.00000
  H9 H 0.88087 0.13298 0.38704 1.00000
  H10 H 0.98432 0.94373 0.27543 1.00000
  H11 H 0.34974 0.29501 0.89381 1.00000
  H12 H 0.84974 0.70499 0.10619 1.00000
  H13 H 0.89154 0.21220 0.14916 1.00000
  H14 H 0.39154 0.78780 0.85084 1.00000
  H15 H 0.01370 0.05779 0.72417 1.00000
  H16 H 0.10581 0.78857 0.85036 1.00000
  H17 H 0.14878 0.29566 0.89367 1.00000
  H18 H 0.48432 0.05627 0.72457 1.00000
  H19 H 0.38087 0.86702 0.61296 1.00000
  H20 H 0.61674 0.13184 0.38748 1.00000
  C1 C 0.24912 0.18432 0.89742 1.00000
  C2 C 0.38678 0.93814 0.73063 1.00000
  C3 C 0.88678 0.06186 0.26937 1.00000
  C4 C 0.74912 0.81568 0.10258 1.00000
  C5 C 0.11095 0.93907 0.73029 1.00000
  C6 C 0.61095 0.06093 0.26971 1.00000
  N1 N 0.24903 0.08383 0.73802 1.00000
  N2 N 0.74903 0.91617 0.26198 1.00000
  Cl1 Cl 0.24928 0.48603 0.29027 1.00000
  Cl2 Cl 0.74928 0.51397 0.70973 1.00000
  O1 O 0.24888 0.22339 0.30876 1.00000
  O2 O 0.88239 0.40430 0.80637 1.00000
  O3 O 0.61627 0.40332 0.80605 1.00000
  O4 O 0.74888 0.77661 0.69124 1.00000
  O5 O 0.24962 0.53064 0.46877 1.00000
  O6 O 0.11627 0.59668 0.19395 1.00000
  O7 O 0.38239 0.59570 0.19363 1.00000
  O8 O 0.74962 0.46936 0.53123 1.00000

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