导航

HEAS Data Platform · 材料科学计算数据库

Cr2H5O2

Alexandria ALEX

Alex-ID: agm007322883 · 空间群: Ima2 (#46)

基础信息

化学式
Cr2H5O2
Alex-ID
agm007322883
元素数
3
位点数
18
空间群
Ima2 (#46)
晶系
orthorhombic
体积
183.76
ų
晶胞参数 a
10.2421
Å
晶胞参数 b
10.2421
Å
晶胞参数 c
10.2421
Å
α 角
162.78
°
β 角
144.66
°
γ 角
39.57
°

组成

元素组成(原子分数)
组成信息
化学式
Cr2H5O2
Cr
4.00 · 22.2%
H
10.00 · 55.6%
O
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.3002
eV/atom
形成能
-0.6549
eV/atom
校正后总能量
-102.5117
eV
原始总能量
-91.6505
eV

电子结构

间接带隙
0.1923
eV
直接带隙
1.0061
eV
费米能级态密度
0.3450
总磁矩
14.0000
μB

其他信息

原型 ID

A2B2C5_1152_spg46

分解产物

H2O CrHO2 CrH

计算时间

2024-03-24 16:36:40.958840

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: agm007322883).

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 agm007322883
data_agm007322883
_cell_length_a     10.24206
_cell_length_b     10.24206
_cell_length_c     10.24206
_cell_angle_alpha  162.78040
_cell_angle_beta   144.65907
_cell_angle_gamma  39.56507
_cell_volume       183.76304
_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
  Cr1 Cr 0.92114 0.00000 0.92114 1.00000
  Cr2 Cr 0.42114 0.50000 0.92114 1.00000
  Cr3 Cr 0.23356 0.00874 0.74229 1.00000
  Cr4 Cr 0.73356 0.99126 0.22482 1.00000
  H1 H 0.12732 0.70645 0.92283 1.00000
  H2 H 0.21637 0.29355 0.42087 1.00000
  H3 H 0.62732 0.70449 0.42087 1.00000
  H4 H 0.71637 0.29551 0.92283 1.00000
  H5 H 0.26396 0.40453 0.36346 1.00000
  H6 H 0.95893 0.59547 0.85943 1.00000
  H7 H 0.76396 0.40050 0.85943 1.00000
  H8 H 0.45893 0.59950 0.36346 1.00000
  H9 H 0.98297 0.87868 0.36166 1.00000
  H10 H 0.48297 0.12132 0.10429 1.00000
  O1 O 0.66039 0.42250 0.72183 1.00000
  O2 O 0.29934 0.57750 0.23790 1.00000
  O3 O 0.16039 0.43856 0.23790 1.00000
  O4 O 0.79934 0.56144 0.72183 1.00000
获取直接链接