K2EuNb2O7

Alexandria ALEX

Alex-ID: agm002232001 · 空间群: I4/mmm (#139)

Alexandria Database API

基础信息

化学式

K2EuNb2O7

Alex-ID

agm002232001

元素数

位点数

空间群

I4/mmm (#139)

晶系

tetragonal

体积

179.45

Å³

晶胞参数 a

4.0415

晶胞参数 b

4.0415

晶胞参数 c

11.3515

α 角

100.24

β 角

100.24

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

K2EuNb2O7

1.00 · 8.3%

2.00 · 16.7%

7.00 · 58.3%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-2.9712

eV/atom

校正后总能量

-102.9799

原始总能量

-98.0638

电子结构

间接带隙

0.0000

直接带隙

0.0452

费米能级态密度

6.2975

总磁矩

6.8521

μB

其他信息

原型 ID

AB2C2D7_13_spg12

分解产物

K2EuNb2O7

计算时间

2018-12-04 13:41:33

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: agm002232001).

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 agm002232001
data_agm002232001
_cell_length_a     4.04148
_cell_length_b     4.04147
_cell_length_c     11.35153
_cell_angle_alpha  100.24315
_cell_angle_beta   100.24300
_cell_angle_gamma  89.99843
_cell_volume       179.45195
_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
  Eu1 Eu 0.00000 0.00000 0.00000 1.00000
  Nb1 Nb 0.59631 0.59631 0.19296 1.00000
  Nb2 Nb 0.40369 0.40369 0.80704 1.00000
  K1 K 0.80822 0.80822 0.61611 1.00000
  K2 K 0.19178 0.19178 0.38389 1.00000
  O1 O 0.50000 0.50000 0.00000 1.00000
  O2 O 0.31821 0.31820 0.63588 1.00000
  O3 O 0.68179 0.68180 0.36412 1.00000
  O4 O 0.41404 0.91398 0.82773 1.00000
  O5 O 0.91399 0.41403 0.82773 1.00000
  O6 O 0.08601 0.58597 0.17227 1.00000
  O7 O 0.58596 0.08602 0.17227 1.00000

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