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H2C

Alexandria ALEX

Alex-ID: agm070972711 · 空间群: P-1 (#2)

基础信息

化学式
H2C
Alex-ID
agm070972711
元素数
2
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
105.83
ų
晶胞参数 a
2.5621
Å
晶胞参数 b
4.4297
Å
晶胞参数 c
9.7095
Å
α 角
88.97
°
β 角
92.79
°
γ 角
105.94
°

组成

元素组成(原子分数)
组成信息
化学式
H2C
H
8.00 · 66.7%
C
4.00 · 33.3%

能量与稳定性

凸包上方能量
0.0388
eV/atom
形成能
-0.2742
eV/atom
校正后总能量
-66.1044
eV
原始总能量
-66.1043
eV

电子结构

间接带隙
5.9741
eV
直接带隙
5.9741
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

AB2_8425_spg2

分解产物

H4C C

计算时间

2024-08-13 16:16:49.250065

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: agm070972711).

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 agm070972711
data_agm070972711
_cell_length_a     2.56215
_cell_length_b     4.42966
_cell_length_c     9.70947
_cell_angle_alpha  88.96719
_cell_angle_beta   92.78841
_cell_angle_gamma  105.94363
_cell_volume       105.83129
_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 0.50222 0.72538 0.61552 1.00000
  H2 H 0.55119 0.80034 0.10718 1.00000
  H3 H 0.80266 0.35998 0.89446 1.00000
  H4 H 0.14380 0.11421 0.38257 1.00000
  H5 H 0.35683 0.38732 0.11787 1.00000
  H6 H 0.69664 0.13857 0.60607 1.00000
  H7 H 0.99683 0.77310 0.88394 1.00000
  H8 H 0.94955 0.70111 0.39221 1.00000
  C1 C 0.43734 0.58547 0.04393 1.00000
  C2 C 0.58324 0.92455 0.54218 1.00000
  C3 C 0.06289 0.91512 0.45603 1.00000
  C4 C 0.91641 0.57490 0.95778 1.00000
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