Y3Er(Si2O7)2

Alexandria ALEX

Alex-ID: agm021002404 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

Y3Er(Si2O7)2

Alex-ID

agm021002404

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

293.36

Å³

晶胞参数 a

4.7824

晶胞参数 b

5.7016

晶胞参数 c

11.3162

α 角

76.31

β 角

79.12

γ 角

82.82

组成

元素组成（原子分数）

组成信息

化学式

Y3Er(Si2O7)2

3.00 · 13.6%

1.00 · 4.5%

4.00 · 18.2%

14.00 · 63.6%

能量与稳定性

凸包上方能量

0.0001

eV/atom

形成能

-3.6775

eV/atom

校正后总能量

-195.9650

原始总能量

-186.1329

电子结构

间接带隙

4.8070

直接带隙

4.8070

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB3C4D14_22_spg1

分解产物

YErSi2O7 Y2Si2O7

计算时间

2024-12-28 13:31:45

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: agm021002404).

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 agm021002404
data_agm021002404
_cell_length_a     4.78237
_cell_length_b     5.70163
_cell_length_c     11.31625
_cell_angle_alpha  76.30731
_cell_angle_beta   79.11503
_cell_angle_gamma  82.82379
_cell_volume       293.35739
_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
  Y1 Y 0.00087 0.96127 0.34648 1.00000
  Y2 Y 0.99977 0.04070 0.65418 1.00000
  Y3 Y 0.00028 0.53968 0.15235 1.00000
  Er1 Er 0.99909 0.46354 0.84526 1.00000
  Si1 Si 0.40936 0.89029 0.89116 1.00000
  Si2 Si 0.41204 0.39174 0.39134 1.00000
  Si3 Si 0.58844 0.60941 0.60972 1.00000
  Si4 Si 0.59018 0.10785 0.10802 1.00000
  O1 O 0.49800 0.99008 0.00295 1.00000
  O2 O 0.50189 0.49855 0.50087 1.00000
  O3 O 0.22081 0.10981 0.80936 1.00000
  O4 O 0.22159 0.60659 0.30823 1.00000
  O5 O 0.21716 0.65790 0.95460 1.00000
  O6 O 0.22181 0.15929 0.45738 1.00000
  O7 O 0.77981 0.39582 0.69344 1.00000
  O8 O 0.78129 0.89479 0.19194 1.00000
  O9 O 0.77749 0.84240 0.54342 1.00000
  O10 O 0.78005 0.33948 0.03959 1.00000
  O11 O 0.71229 0.80861 0.80997 1.00000
  O12 O 0.71341 0.31097 0.30909 1.00000
  O13 O 0.28528 0.68951 0.69110 1.00000
  O14 O 0.28906 0.19172 0.18957 1.00000

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