导航

HEAS Data Platform · 材料科学计算数据库

H(CO)2

Alexandria ALEX

Alex-ID: agm005246528 · 空间群: P2_1/m (#11)

基础信息

化学式
H(CO)2
Alex-ID
agm005246528
元素数
3
位点数
20
空间群
P2_1/m (#11)
晶系
monoclinic
体积
226.52
ų
晶胞参数 a
5.9201
Å
晶胞参数 b
6.1828
Å
晶胞参数 c
6.1887
Å
α 角
89.96
°
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
H(CO)2
H
4.00 · 20.0%
C
8.00 · 40.0%
O
8.00 · 40.0%

能量与稳定性

凸包上方能量
0.2835
eV/atom
形成能
-0.9275
eV/atom
校正后总能量
-144.9663
eV
原始总能量
-139.3479
eV

电子结构

间接带隙
2.8956
eV
直接带隙
2.9403
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2_1114_spg11

分解产物

CO2 C H2O

计算时间

2023-05-08 01:45:40.678228

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: agm005246528).

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 agm005246528
data_agm005246528
_cell_length_a     5.92009
_cell_length_b     6.18277
_cell_length_c     6.18867
_cell_angle_alpha  89.96347
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.52092
_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 0.25000 0.78522 0.26614 1.00000
  H2 H 0.25000 0.24079 0.77467 1.00000
  H3 H 0.75000 0.21478 0.73386 1.00000
  H4 H 0.75000 0.75921 0.22533 1.00000
  C1 C 0.25000 0.10631 0.30463 1.00000
  C2 C 0.75000 0.68163 0.59029 1.00000
  C3 C 0.75000 0.57831 0.80865 1.00000
  C4 C 0.25000 0.42169 0.19135 1.00000
  C5 C 0.75000 0.89369 0.69537 1.00000
  C6 C 0.25000 0.20486 0.09479 1.00000
  C7 C 0.75000 0.79514 0.90521 1.00000
  C8 C 0.25000 0.31837 0.40971 1.00000
  O1 O 0.75000 0.61159 0.40102 1.00000
  O2 O 0.25000 0.38841 0.59898 1.00000
  O3 O 0.75000 0.39020 0.88233 1.00000
  O4 O 0.25000 0.60980 0.11767 1.00000
  O5 O 0.25000 0.91327 0.38332 1.00000
  O6 O 0.25000 0.12367 0.90307 1.00000
  O7 O 0.75000 0.87633 0.09693 1.00000
  O8 O 0.75000 0.08673 0.61668 1.00000
获取直接链接