K2ErSbO7

Alexandria ALEX

Alex-ID: agm005237220 · 空间群: Imma (#74)

Alexandria Database API

基础信息

化学式

K2ErSbO7

Alex-ID

agm005237220

元素数

位点数

空间群

Imma (#74)

晶系

orthorhombic

体积

380.72

Å³

晶胞参数 a

8.1274

晶胞参数 b

8.1274

晶胞参数 c

8.1274

α 角

121.17

β 角

118.34

γ 角

90.44

组成

元素组成（原子分数）

组成信息

化学式

K2ErSbO7

4.00 · 18.2%

2.00 · 9.1%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.3633

eV/atom

形成能

-1.8798

eV/atom

校正后总能量

-132.5491

原始总能量

-122.7170

电子结构

间接带隙

0.0000

直接带隙

0.0156

费米能级态密度

18.6861

总磁矩

8.0008

μB

其他信息

原型 ID

ABC2D7_14_spg74

分解产物

K3SbO4 KSbO3 KO4 Er2O3

计算时间

2023-05-09 05:12:44.907267

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: agm005237220).

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 agm005237220
data_agm005237220
_cell_length_a     8.12737
_cell_length_b     8.12737
_cell_length_c     8.12737
_cell_angle_alpha  121.16928
_cell_angle_beta   118.33931
_cell_angle_gamma  90.44345
_cell_volume       380.71785
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.50000 0.50000 0.00000 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  K4 K 0.50000 0.00000 0.00000 1.00000
  Er1 Er 0.00000 0.50000 0.00000 1.00000
  Er2 Er 0.00000 0.00000 0.50000 1.00000
  Sb1 Sb 0.50000 0.00000 0.50000 1.00000
  Sb2 Sb 0.00000 0.50000 0.50000 1.00000
  O1 O 0.38582 0.08872 0.29710 1.00000
  O2 O 0.70838 0.41128 0.29710 1.00000
  O3 O 0.68433 0.93329 0.39637 1.00000
  O4 O 0.96308 0.56671 0.75104 1.00000
  O5 O 0.96308 0.21204 0.39637 1.00000
  O6 O 0.68433 0.28796 0.75104 1.00000
  O7 O 0.31567 0.71204 0.24896 1.00000
  O8 O 0.03692 0.78796 0.60363 1.00000
  O9 O 0.03692 0.43329 0.24896 1.00000
  O10 O 0.31567 0.06671 0.60363 1.00000
  O11 O 0.88580 0.75000 0.13580 1.00000
  O12 O 0.61418 0.91128 0.70290 1.00000
  O13 O 0.29162 0.58872 0.70290 1.00000
  O14 O 0.11420 0.25000 0.86420 1.00000

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