LiYb4(Ru2O7)2

Alexandria ALEX

Alex-ID: agm005233519 · 空间群: R3m (#160)

Alexandria Database API

基础信息

化学式

LiYb4(Ru2O7)2

Alex-ID

agm005233519

元素数

位点数

空间群

R3m (#160)

晶系

trigonal

体积

277.04

Å³

晶胞参数 a

7.2761

晶胞参数 b

7.2747

晶胞参数 c

7.2761

α 角

60.76

β 角

60.77

γ 角

60.76

组成

元素组成（原子分数）

组成信息

化学式

LiYb4(Ru2O7)2

1.00 · 4.3%

4.00 · 17.4%

14.00 · 60.9%

能量与稳定性

凸包上方能量

0.0536

eV/atom

形成能

-2.2845

eV/atom

校正后总能量

-167.0797

原始总能量

-157.2476

电子结构

间接带隙

0.0000

直接带隙

0.0001

费米能级态密度

48.3276

总磁矩

5.6828

μB

其他信息

原型 ID

AB4C4D14_2_spg160

分解产物

Yb2Ru2O7 Yb3RuO6 Li3RuO4 YbRuO3

计算时间

2024-10-15 23:48:05

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: agm005233519).

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 agm005233519
data_agm005233519
_cell_length_a     7.27609
_cell_length_b     7.27466
_cell_length_c     7.27608
_cell_angle_alpha  60.76426
_cell_angle_beta   60.77462
_cell_angle_gamma  60.76417
_cell_volume       277.04488
_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
  Li1 Li 0.75209 0.75298 0.75208 1.00000
  Yb1 Yb 0.48505 0.00758 0.48505 1.00000
  Yb2 Yb 0.00731 0.48601 0.48495 1.00000
  Yb3 Yb 0.48496 0.48600 0.00731 1.00000
  Yb4 Yb 0.50091 0.49975 0.50091 1.00000
  Ru1 Ru 0.00274 0.49553 0.00275 1.00000
  Ru2 Ru 0.49506 0.00316 0.00280 1.00000
  Ru3 Ru 0.00280 0.00316 0.49506 1.00000
  Ru4 Ru 0.00154 0.00202 0.00155 1.00000
  O1 O 0.63569 0.63593 0.63569 1.00000
  O2 O 0.37531 0.37566 0.37532 1.00000
  O3 O 0.32343 0.92692 0.92669 1.00000
  O4 O 0.07052 0.67066 0.67027 1.00000
  O5 O 0.92686 0.32359 0.92686 1.00000
  O6 O 0.92670 0.92692 0.32343 1.00000
  O7 O 0.33177 0.33223 0.91751 1.00000
  O8 O 0.33162 0.91804 0.33162 1.00000
  O9 O 0.91751 0.33223 0.33177 1.00000
  O10 O 0.67027 0.67066 0.07052 1.00000
  O11 O 0.07844 0.07884 0.67156 1.00000
  O12 O 0.67156 0.07884 0.07844 1.00000
  O13 O 0.67005 0.07145 0.67005 1.00000
  O14 O 0.07855 0.67185 0.07856 1.00000

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