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H9C3O2

Alexandria ALEX

Alex-ID: agm006190945 · 空间群: P1 (#1)

基础信息

化学式
H9C3O2
Alex-ID
agm006190945
元素数
3
位点数
14
空间群
P1 (#1)
晶系
triclinic
体积
104.04
ų
晶胞参数 a
2.7955
Å
晶胞参数 b
2.7980
Å
晶胞参数 c
20.4160
Å
α 角
123.52
°
β 角
58.19
°
γ 角
124.71
°

组成

元素组成(原子分数)
组成信息
化学式
H9C3O2
O
2.00 · 14.3%
C
3.00 · 21.4%
H
9.00 · 64.3%

能量与稳定性

凸包上方能量
0.3002
eV/atom
形成能
-0.4601
eV/atom
校正后总能量
-73.1871
eV
原始总能量
-71.7825
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.4472
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C9_1543_spg1

分解产物

H4C C H2O

计算时间

2024-02-01 18:50:17

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: agm006190945).

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 agm006190945
data_agm006190945
_cell_length_a     2.79552
_cell_length_b     2.79804
_cell_length_c     20.41599
_cell_angle_alpha  123.52316
_cell_angle_beta   58.19275
_cell_angle_gamma  124.70974
_cell_volume       104.04089
_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
  O1 O 0.14312 0.42288 0.76776 1.00000
  O2 O 0.68258 0.48529 0.23420 1.00000
  C1 C 0.28973 0.70273 0.51497 1.00000
  C2 C 0.39008 0.32402 0.99742 1.00000
  C3 C 0.69189 0.28861 0.48725 1.00000
  H1 H 0.58644 0.58936 0.20518 1.00000
  H2 H 0.84394 0.10709 0.41888 1.00000
  H3 H 0.62985 0.05748 0.93915 1.00000
  H4 H 0.13787 0.88419 0.58334 1.00000
  H5 H 0.55044 0.70012 0.74257 1.00000
  H6 H 0.27562 0.20712 0.25932 1.00000
  H7 H 0.23818 0.31815 0.79683 1.00000
  H8 H 0.17674 0.53951 0.99762 1.00000
  H9 H 0.36353 0.37345 0.05551 1.00000
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