Li2Y3Er(SbO6)2

Alexandria ALEX

Alex-ID: agm010861380 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Li2Y3Er(SbO6)2

Alex-ID

agm010861380

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

245.78

Å³

晶胞参数 a

5.3882

晶胞参数 b

5.6769

晶胞参数 c

8.0412

α 角

89.96

β 角

87.75

γ 角

90.01

组成

元素组成（原子分数）

组成信息

化学式

Li2Y3Er(SbO6)2

2.00 · 10.0%

3.00 · 15.0%

1.00 · 5.0%

2.00 · 10.0%

12.00 · 60.0%

能量与稳定性

凸包上方能量

0.0286

eV/atom

形成能

-3.0689

eV/atom

校正后总能量

-156.9015

原始总能量

-148.4740

电子结构

间接带隙

3.9055

直接带隙

4.0514

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB2C2D3E12_32_spg1

分解产物

Er3SbO7 Y3SbO7 Li3SbO4

计算时间

2024-05-10 02:40:59.943507

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: agm010861380).

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 agm010861380
data_agm010861380
_cell_length_a     5.38816
_cell_length_b     5.67694
_cell_length_c     8.04122
_cell_angle_alpha  89.95769
_cell_angle_beta   87.75389
_cell_angle_gamma  90.01244
_cell_volume       245.77800
_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 0.50367 0.00143 0.50347 1.00000
  Li2 Li 0.99497 0.50091 0.99463 1.00000
  Y1 Y 0.52997 0.43462 0.25683 1.00000
  Y2 Y 0.96988 0.93543 0.24384 1.00000
  Y3 Y 0.46993 0.56592 0.74278 1.00000
  Er1 Er 0.03283 0.06575 0.75706 1.00000
  Sb1 Sb 0.99893 0.49986 0.50149 1.00000
  Sb2 Sb 0.50142 0.00049 0.99863 1.00000
  O1 O 0.86534 0.43462 0.73320 1.00000
  O2 O 0.36518 0.06170 0.23032 1.00000
  O3 O 0.13429 0.56229 0.26993 1.00000
  O4 O 0.64174 0.93830 0.76806 1.00000
  O5 O 0.70122 0.69049 0.44480 1.00000
  O6 O 0.20465 0.80951 0.93966 1.00000
  O7 O 0.29413 0.30647 0.55879 1.00000
  O8 O 0.79706 0.19217 0.05697 1.00000
  O9 O 0.81457 0.21332 0.42105 1.00000
  O10 O 0.31481 0.28511 0.91829 1.00000
  O11 O 0.18128 0.78856 0.58112 1.00000
  O12 O 0.68412 0.71304 0.07908 1.00000

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