KTbYSbO6

Alexandria ALEX

Alex-ID: agm011306069 · 空间群: Pc (#7)

Alexandria Database API

基础信息

化学式

KTbYSbO6

Alex-ID

agm011306069

元素数

位点数

空间群

Pc (#7)

晶系

monoclinic

体积

280.85

Å³

晶胞参数 a

5.9578

晶胞参数 b

5.7458

晶胞参数 c

9.9644

α 角

55.42

β 角

90.00

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

KTbYSbO6

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0529

eV/atom

形成能

-2.9697

eV/atom

校正后总能量

-151.5317

原始总能量

-143.1042

电子结构

间接带隙

3.2856

直接带隙

3.2897

费米能级态密度

0.0000

总磁矩

0.0001

μB

其他信息

原型 ID

ABCDE6_4_spg7

分解产物

Y3SbO7 Tb3SbO7 K3SbO4

计算时间

2024-05-15 04:57:57.310316

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: agm011306069).

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 agm011306069
data_agm011306069
_cell_length_a     5.95776
_cell_length_b     5.74582
_cell_length_c     9.96439
_cell_angle_alpha  55.42181
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       280.84810
_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 0.22775 0.25617 0.74912 1.00000
  K2 K 0.77225 0.25617 0.24912 1.00000
  Tb1 Tb 0.23138 0.99810 0.49918 1.00000
  Tb2 Tb 0.76862 0.99810 0.99918 1.00000
  Y1 Y 0.31756 0.72255 0.24903 1.00000
  Y2 Y 0.68244 0.72255 0.74903 1.00000
  Sb1 Sb 0.75159 0.49893 0.49996 1.00000
  Sb2 Sb 0.24841 0.49893 0.99996 1.00000
  O1 O 0.77126 0.13099 0.72903 1.00000
  O2 O 0.22874 0.13099 0.22903 1.00000
  O3 O 0.69739 0.80316 0.26329 1.00000
  O4 O 0.30261 0.80316 0.76329 1.00000
  O5 O 0.92630 0.72365 0.56499 1.00000
  O6 O 0.07370 0.72365 0.06499 1.00000
  O7 O 0.51659 0.29613 0.45498 1.00000
  O8 O 0.48341 0.29613 0.95498 1.00000
  O9 O 0.49704 0.67099 0.55335 1.00000
  O10 O 0.50296 0.67099 0.05335 1.00000
  O11 O 0.04119 0.39934 0.43708 1.00000
  O12 O 0.95881 0.39934 0.93708 1.00000

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