导航

HEAS Data Platform · 材料科学计算数据库

Fe(CoO2)2

Alexandria ALEX

Alex-ID: agm095987549 · 空间群: P-1 (#2)

基础信息

化学式
Fe(CoO2)2
Alex-ID
agm095987549
元素数
3
位点数
7
空间群
P-1 (#2)
晶系
triclinic
体积
77.80
ų
晶胞参数 a
2.9695
Å
晶胞参数 b
5.0590
Å
晶胞参数 c
5.2222
Å
α 角
83.96
°
β 角
89.04
°
γ 角
85.76
°

组成

元素组成(原子分数)
组成信息
化学式
Fe(CoO2)2
Fe
1.00 · 14.3%
Co
2.00 · 28.6%
O
4.00 · 57.1%

能量与稳定性

凸包上方能量
0.1985
eV/atom
形成能
-1.3379
eV/atom
校正后总能量
-51.9083
eV
原始总能量
-42.6182
eV

电子结构

间接带隙
0.0554
eV
直接带隙
0.3181
eV
费米能级态密度
0.2094
总磁矩
10.0001
μB

其他信息

原型 ID

AB2C4_179_spg10

分解产物

Fe2O3 CoO Co3O4

计算时间

2025-04-11 10:47:40

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: agm095987549).

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 agm095987549
data_agm095987549
_cell_length_a     2.96947
_cell_length_b     5.05903
_cell_length_c     5.22219
_cell_angle_alpha  83.95671
_cell_angle_beta   89.04315
_cell_angle_gamma  85.76320
_cell_volume       77.79866
_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
  Fe1 Fe 1.00000 0.49998 0.99998 1.00000
  Co1 Co 0.99997 0.00000 0.00000 1.00000
  Co2 Co 0.49999 0.00005 0.50002 1.00000
  O1 O 0.46197 0.73250 0.15051 1.00000
  O2 O 0.00916 0.80698 0.71350 1.00000
  O3 O 0.99085 0.19301 0.28650 1.00000
  O4 O 0.53806 0.26747 0.84948 1.00000
获取直接链接