K3RbNa12(FeO4)4

Alexandria ALEX

Alex-ID: agm010975166 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式

K3RbNa12(FeO4)4

Alex-ID

agm010975166

元素数

位点数

空间群

I4/m (#87)

晶系

tetragonal

体积

571.01

Å³

晶胞参数 a

9.5075

晶胞参数 b

9.5075

晶胞参数 c

9.5075

α 角

98.88

β 角

98.88

γ 角

133.74

组成

元素组成（原子分数）

组成信息

化学式

K3RbNa12(FeO4)4

3.00 · 8.3%

1.00 · 2.8%

12.00 · 33.3%

4.00 · 11.1%

16.00 · 44.4%

能量与稳定性

凸包上方能量

0.0163

eV/atom

形成能

-1.6726

eV/atom

校正后总能量

-193.4977

原始总能量

-171.3290

电子结构

间接带隙

0.3134

直接带隙

0.3339

费米能级态密度

5.6919

总磁矩

15.9997

μB

其他信息

原型 ID

AB3C4D12E16_1_spg87

分解产物

Na8Fe2O7 Na3FeO3 K2RbO4 KNa2FeO3 Rb2O3

计算时间

2024-10-01 02:58:24.320454

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: agm010975166).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm010975166
data_agm010975166
_cell_length_a     9.50748
_cell_length_b     9.50748
_cell_length_c     9.50748
_cell_angle_alpha  98.87725
_cell_angle_beta   98.87725
_cell_angle_gamma  133.73816
_cell_volume       571.00731
_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 0.50000 0.50000 0.00000 1.00000
  K2 K 0.75000 0.25000 0.50000 1.00000
  K3 K 0.25000 0.75000 0.50000 1.00000
  Rb1 Rb 0.00000 0.00000 0.00000 1.00000
  Na1 Na 0.94499 0.71964 0.66463 1.00000
  Na2 Na 0.60036 0.96118 0.10536 1.00000
  Na3 Na 0.14418 0.50499 0.10536 1.00000
  Na4 Na 0.28036 0.94499 0.22535 1.00000
  Na5 Na 0.49501 0.60036 0.63918 1.00000
  Na6 Na 0.03882 0.14418 0.63918 1.00000
  Na7 Na 0.96118 0.85582 0.36082 1.00000
  Na8 Na 0.50499 0.39964 0.36082 1.00000
  Na9 Na 0.71964 0.05501 0.77465 1.00000
  Na10 Na 0.39964 0.03882 0.89464 1.00000
  Na11 Na 0.85582 0.49501 0.89464 1.00000
  Na12 Na 0.05501 0.28036 0.33537 1.00000
  Fe1 Fe 0.56565 0.77627 0.34192 1.00000
  Fe2 Fe 0.77627 0.43435 0.21062 1.00000
  Fe3 Fe 0.22373 0.56565 0.78938 1.00000
  Fe4 Fe 0.43435 0.22373 0.65808 1.00000
  O1 O 0.68885 0.85736 0.54621 1.00000
  O2 O 0.77813 0.91813 0.26617 1.00000
  O3 O 0.34804 0.48804 0.26617 1.00000
  O4 O 0.43388 0.84493 0.27881 1.00000
  O5 O 0.85736 0.31115 0.16850 1.00000
  O6 O 0.84493 0.56612 0.41105 1.00000
  O7 O 0.51196 0.77813 0.86000 1.00000
  O8 O 0.08187 0.34804 0.86000 1.00000
  O9 O 0.48804 0.22187 0.14000 1.00000
  O10 O 0.91813 0.65196 0.14000 1.00000
  O11 O 0.15507 0.43388 0.58895 1.00000
  O12 O 0.14264 0.68885 0.83150 1.00000
  O13 O 0.56612 0.15507 0.72119 1.00000
  O14 O 0.65196 0.51196 0.73383 1.00000
  O15 O 0.22187 0.08187 0.73383 1.00000
  O16 O 0.31115 0.14264 0.45379 1.00000

获取直接链接