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Ca(FeO2)2

Alexandria ALEX

Alex-ID: agm005231012 · 空间群: C2/m (#12)

基础信息

化学式
Ca(FeO2)2
Alex-ID
agm005231012
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
156.00
ų
晶胞参数 a
6.8884
Å
晶胞参数 b
6.8884
Å
晶胞参数 c
9.2840
Å
α 角
54.60
°
β 角
54.60
°
γ 角
26.13
°

组成

元素组成(原子分数)
组成信息
化学式
Ca(FeO2)2
Ca
2.00 · 14.3%
Fe
4.00 · 28.6%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.3804
eV/atom
形成能
-1.9322
eV/atom
校正后总能量
-104.5718
eV
原始总能量
-88.0214
eV

电子结构

间接带隙
1.7243
eV
直接带隙
1.7243
eV
费米能级态密度
0.0000
总磁矩
7.9827
μB

其他信息

原型 ID

AB2C4_490_spg12

分解产物

Ca(FeO2)2

计算时间

2023-05-06 19:06:06.225673

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: agm005231012).

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 agm005231012
data_agm005231012
_cell_length_a     6.88841
_cell_length_b     6.88841
_cell_length_c     9.28398
_cell_angle_alpha  54.60308
_cell_angle_beta   54.60308
_cell_angle_gamma  26.13216
_cell_volume       155.99734
_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
  Ca1 Ca 0.34570 0.34570 0.16924 1.00000
  Ca2 Ca 0.65430 0.65430 0.83076 1.00000
  Fe1 Fe 0.64165 0.64165 0.16792 1.00000
  Fe2 Fe 0.12712 0.12712 0.53705 1.00000
  Fe3 Fe 0.87288 0.87288 0.46295 1.00000
  Fe4 Fe 0.35835 0.35835 0.83208 1.00000
  O1 O 0.87111 0.87111 0.68872 1.00000
  O2 O 0.46641 0.46641 0.28859 1.00000
  O3 O 0.53359 0.53359 0.71141 1.00000
  O4 O 0.12889 0.12889 0.31128 1.00000
  O5 O 0.16820 0.16820 0.00099 1.00000
  O6 O 0.75741 0.75741 0.38329 1.00000
  O7 O 0.83180 0.83180 0.99901 1.00000
  O8 O 0.24259 0.24259 0.61671 1.00000
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