YbO6

Alexandria ALEX

Alex-ID: agm078557014 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式

YbO6

Alex-ID

agm078557014

元素数

位点数

空间群

C2/m (#12)

晶系

monoclinic

体积

230.01

Å³

晶胞参数 a

6.4520

晶胞参数 b

6.4755

晶胞参数 c

6.9085

α 角

115.62

β 角

114.88

γ 角

90.14

组成

元素组成（原子分数）

组成信息

化学式

YbO6

2.00 · 14.3%

12.00 · 85.7%

能量与稳定性

凸包上方能量

0.0000

eV/atom

形成能

-1.4193

eV/atom

校正后总能量

-82.4210

原始总能量

-73.9935

电子结构

间接带隙

0.0000

直接带隙

0.0255

费米能级态密度

9.0032

总磁矩

8.0363

μB

其他信息

原型 ID

AB6_36_spg70

分解产物

YbO6

计算时间

2025-01-10 00:54:49

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: agm078557014).

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 agm078557014
data_agm078557014
_cell_length_a     6.45196
_cell_length_b     6.47547
_cell_length_c     6.90849
_cell_angle_alpha  115.62266
_cell_angle_beta   114.88073
_cell_angle_gamma  90.14403
_cell_volume       230.01319
_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
  Yb1 Yb 0.84706 0.07427 0.15113 1.00000
  Yb2 Yb 0.42492 0.65357 0.30494 1.00000
  O1 O 0.56453 0.31590 0.10630 1.00000
  O2 O 0.70778 0.78586 0.22239 1.00000
  O3 O 0.22471 0.44726 0.79556 1.00000
  O4 O 0.70745 0.93183 0.71896 1.00000
  O5 O 0.09445 0.32306 0.10724 1.00000
  O6 O 0.09183 0.79359 0.10652 1.00000
  O7 O 0.18091 0.93524 0.34967 1.00000
  O8 O 0.17633 0.40569 0.34819 1.00000
  O9 O 0.56471 0.79530 0.73705 1.00000
  O10 O 0.04804 0.28180 0.66060 1.00000
  O11 O 0.56519 0.94149 0.23395 1.00000
  O12 O 0.70625 0.41098 0.34919 1.00000

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