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SrFe(CO3)2

Alexandria ALEX

Alex-ID: agm002201952 · 空间群: R-3m (#166)

基础信息

化学式
SrFe(CO3)2
Alex-ID
agm002201952
元素数
4
位点数
10
空间群
R-3m (#166)
晶系
trigonal
体积
123.32
ų
晶胞参数 a
5.0516
Å
晶胞参数 b
5.0516
Å
晶胞参数 c
6.2990
Å
α 角
66.32
°
β 角
66.32
°
γ 角
59.99
°

组成

元素组成(原子分数)
组成信息
化学式
SrFe(CO3)2
Sr
1.00 · 10.0%
C
2.00 · 20.0%
Fe
1.00 · 10.0%
O
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.0629
eV/atom
形成能
-2.2216
eV/atom
校正后总能量
-80.5654
eV
原始总能量
-73.6187
eV

电子结构

间接带隙
3.5237
eV
直接带隙
3.8552
eV
费米能级态密度
0.0000
总磁矩
4.0000
μB

其他信息

原型 ID

ABC2D6_29_spg148

分解产物

FeCO3 SrCO3

计算时间

2018-07-09 12:14:54

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: agm002201952).

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 agm002201952
data_agm002201952
_cell_length_a     5.05158
_cell_length_b     5.05158
_cell_length_c     6.29896
_cell_angle_alpha  66.31853
_cell_angle_beta   66.31853
_cell_angle_gamma  59.99365
_cell_volume       123.32090
_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
  Sr1 Sr 0.00000 0.00000 0.00000 1.00000
  C1 C 0.75472 0.75472 0.73552 1.00000
  C2 C 0.24528 0.24528 0.26448 1.00000
  Fe1 Fe 0.50000 0.50000 0.50000 1.00000
  O1 O 0.60429 0.60429 0.74330 1.00000
  O2 O 0.60422 0.04775 0.74341 1.00000
  O3 O 0.95225 0.39578 0.25659 1.00000
  O4 O 0.39571 0.39571 0.25670 1.00000
  O5 O 0.39578 0.95225 0.25659 1.00000
  O6 O 0.04775 0.60422 0.74341 1.00000
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