Rb4Y2Er(GeO4)4

Alexandria ALEX

Alex-ID: agm010900749 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Rb4Y2Er(GeO4)4

Alex-ID

agm010900749

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

474.71

Å³

晶胞参数 a

7.1292

晶胞参数 b

7.1222

晶胞参数 c

10.3296

α 角

88.47

β 角

103.41

γ 角

111.21

组成

元素组成（原子分数）

组成信息

化学式

Rb4Y2Er(GeO4)4

4.00 · 14.8%

2.00 · 7.4%

1.00 · 3.7%

4.00 · 14.8%

16.00 · 59.3%

能量与稳定性

凸包上方能量

0.1120

eV/atom

形成能

-2.5035

eV/atom

校正后总能量

-186.7550

原始总能量

-175.5183

电子结构

间接带隙

0.1141

直接带隙

0.1626

费米能级态密度

8.7083

总磁矩

3.1363

μB

其他信息

原型 ID

AB2C4D4E16_13_spg2

分解产物

Rb3Y(GeO3)3 Er2GeO5 Y2GeO5 RbO4 Rb3YGe2O7

计算时间

2024-07-12 07:46:57.114606

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: agm010900749).

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 agm010900749
data_agm010900749
_cell_length_a     7.12919
_cell_length_b     7.12218
_cell_length_c     10.32965
_cell_angle_alpha  88.46871
_cell_angle_beta   103.40580
_cell_angle_gamma  111.20674
_cell_volume       474.70528
_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
  Rb1 Rb 0.94844 0.22995 0.40118 1.00000
  Rb2 Rb 0.05156 0.77005 0.59882 1.00000
  Rb3 Rb 0.80921 0.15758 0.03470 1.00000
  Rb4 Rb 0.19079 0.84242 0.96530 1.00000
  Y1 Y 0.53527 0.31044 0.62385 1.00000
  Y2 Y 0.46473 0.68956 0.37615 1.00000
  Er1 Er 0.50000 0.50000 0.00000 1.00000
  Ge1 Ge 0.96024 0.74138 0.24519 1.00000
  Ge2 Ge 0.03976 0.25862 0.75481 1.00000
  Ge3 Ge 0.37876 0.15968 0.27787 1.00000
  Ge4 Ge 0.62124 0.84032 0.72213 1.00000
  O1 O 0.84193 0.62190 0.08652 1.00000
  O2 O 0.15807 0.37810 0.91348 1.00000
  O3 O 0.78444 0.76386 0.33644 1.00000
  O4 O 0.21556 0.23614 0.66356 1.00000
  O5 O 0.12848 0.63760 0.34593 1.00000
  O6 O 0.87152 0.36240 0.65407 1.00000
  O7 O 0.10598 0.00629 0.21969 1.00000
  O8 O 0.89402 0.99371 0.78031 1.00000
  O9 O 0.39538 0.34540 0.39627 1.00000
  O10 O 0.60462 0.65460 0.60373 1.00000
  O11 O 0.52370 0.02363 0.37163 1.00000
  O12 O 0.47630 0.97637 0.62837 1.00000
  O13 O 0.47243 0.24122 0.13649 1.00000
  O14 O 0.52757 0.75878 0.86351 1.00000
  O15 O 0.54219 0.31583 0.84021 1.00000
  O16 O 0.45781 0.68417 0.15979 1.00000

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