导航

HEAS Data Platform · 材料科学计算数据库

Ac2H5O2

Alexandria ALEX

Alex-ID: agm007299649 · 空间群: R-3m (#166)

基础信息

化学式
Ac2H5O2
Alex-ID
agm007299649
元素数
3
位点数
9
空间群
R-3m (#166)
晶系
trigonal
体积
116.18
ų
晶胞参数 a
3.9689
Å
晶胞参数 b
3.9689
Å
晶胞参数 c
8.8303
Å
α 角
76.76
°
β 角
76.76
°
γ 角
60.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac2H5O2
Ac
2.00 · 22.2%
H
5.00 · 55.6%
O
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.2689
eV/atom
形成能
-1.3535
eV/atom
校正后总能量
-46.5137
eV
原始总能量
-45.1091
eV

电子结构

间接带隙
0.0920
eV
直接带隙
0.4560
eV
费米能级态密度
0.5238
总磁矩
0.9935
μB

其他信息

原型 ID

A2B2C5_2098_spg166

分解产物

AcHO H2

计算时间

2024-06-24 12:10:40.607008

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: agm007299649).

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 agm007299649
data_agm007299649
_cell_length_a     3.96889
_cell_length_b     3.96889
_cell_length_c     8.83025
_cell_angle_alpha  76.76235
_cell_angle_beta   76.76235
_cell_angle_gamma  60.00460
_cell_volume       116.17776
_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
  Ac1 Ac 0.75852 0.75852 0.71860 1.00000
  Ac2 Ac 0.24148 0.24148 0.28140 1.00000
  H1 H 0.51872 0.51872 0.44681 1.00000
  H2 H 0.48128 0.48128 0.55319 1.00000
  H3 H 0.85609 0.85609 0.43292 1.00000
  H4 H 0.14391 0.14391 0.56708 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  O1 O 0.04514 0.04514 0.85552 1.00000
  O2 O 0.95486 0.95486 0.14448 1.00000
获取直接链接