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KTi3FeO8

Alexandria ALEX

Alex-ID: agm005257561 · 空间群: Cm (#8)

基础信息

化学式
KTi3FeO8
Alex-ID
agm005257561
元素数
4
位点数
13
空间群
Cm (#8)
晶系
monoclinic
体积
157.09
ų
晶胞参数 a
7.3391
Å
晶胞参数 b
7.3391
Å
晶胞参数 c
10.1994
Å
α 角
46.67
°
β 角
46.67
°
γ 角
23.64
°

组成

元素组成(原子分数)
组成信息
化学式
KTi3FeO8
K
1.00 · 7.7%
Ti
3.00 · 23.1%
Fe
1.00 · 7.7%
O
8.00 · 61.5%

能量与稳定性

凸包上方能量
0.0207
eV/atom
形成能
-3.0386
eV/atom
校正后总能量
-112.4170
eV
原始总能量
-104.0656
eV

电子结构

间接带隙
2.3334
eV
直接带隙
2.3846
eV
费米能级态密度
0.0000
总磁矩
4.9909
μB

其他信息

原型 ID

ABC3D8_6_spg1

分解产物

K2Ti6O13 Fe2O3

计算时间

2023-05-06 14:05:22.659675

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: agm005257561).

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 agm005257561
data_agm005257561
_cell_length_a     7.33915
_cell_length_b     7.33915
_cell_length_c     10.19940
_cell_angle_alpha  46.67407
_cell_angle_beta   46.67407
_cell_angle_gamma  23.63761
_cell_volume       157.08670
_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
  K1 K 0.00266 0.00266 0.99883 1.00000
  Ti1 Ti 0.84405 0.84405 0.82576 1.00000
  Ti2 Ti 0.66310 0.66310 0.48283 1.00000
  Ti3 Ti 0.33391 0.33391 0.51531 1.00000
  Fe1 Fe 0.14959 0.14959 0.18466 1.00000
  O1 O 0.33487 0.33487 0.70580 1.00000
  O2 O 0.66726 0.66726 0.29606 1.00000
  O3 O 0.95524 0.95524 0.37838 1.00000
  O4 O 0.04113 0.04113 0.62492 1.00000
  O5 O 0.35165 0.35165 0.94367 1.00000
  O6 O 0.65805 0.65805 0.03980 1.00000
  O7 O 0.70402 0.70402 0.64223 1.00000
  O8 O 0.29446 0.29446 0.36174 1.00000
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