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KLaFeO3

Alexandria ALEX

Alex-ID: agm002177151 · 空间群: C2/m (#12)

基础信息

化学式
KLaFeO3
Alex-ID
agm002177151
元素数
4
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
197.60
ų
晶胞参数 a
3.9870
Å
晶胞参数 b
7.1009
Å
晶胞参数 c
7.5379
Å
α 角
104.63
°
β 角
90.03
°
γ 角
106.30
°

组成

元素组成(原子分数)
组成信息
化学式
KLaFeO3
K
2.00 · 16.7%
Fe
2.00 · 16.7%
O
6.00 · 50.0%
La
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0115
eV/atom
形成能
-2.5630
eV/atom
校正后总能量
-89.4901
eV
原始总能量
-79.8104
eV

电子结构

间接带隙
1.6122
eV
直接带隙
1.6423
eV
费米能级态密度
0.0000
总磁矩
8.0000
μB

其他信息

原型 ID

ABCD3_53_spg12

分解产物

KFeO2 KLaO2 La2O3 Fe

计算时间

2018-08-17 02:30:43

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: agm002177151).

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 agm002177151
data_agm002177151
_cell_length_a     3.98699
_cell_length_b     7.10087
_cell_length_c     7.53787
_cell_angle_alpha  104.62703
_cell_angle_beta   90.03313
_cell_angle_gamma  106.30248
_cell_volume       197.59915
_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 0.64783 0.29595 0.56789 1.00000
  K2 K 0.35217 0.70405 0.43211 1.00000
  Fe1 Fe 0.99377 0.98652 0.22802 1.00000
  Fe2 Fe 0.00622 0.01347 0.77198 1.00000
  O1 O 0.14724 0.29374 0.27588 1.00000
  O2 O 0.16524 0.33090 0.86889 1.00000
  O3 O 0.49138 0.98196 0.20325 1.00000
  O4 O 0.83476 0.66910 0.13111 1.00000
  O5 O 0.50861 0.01803 0.79675 1.00000
  O6 O 0.85276 0.70626 0.72412 1.00000
  La1 La 0.34793 0.69607 0.91770 1.00000
  La2 La 0.65207 0.30393 0.08230 1.00000
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