Rb2Ti(Ge2O5)3

Alexandria ALEX

Alex-ID: agm020355387 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Rb2Ti(Ge2O5)3

Alex-ID

agm020355387

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

378.20

Å³

晶胞参数 a

7.3152

晶胞参数 b

7.7260

晶胞参数 c

7.9001

α 角

99.58

β 角

104.98

γ 角

113.12

组成

元素组成（原子分数）

组成信息

化学式

Rb2Ti(Ge2O5)3

2.00 · 8.3%

1.00 · 4.2%

6.00 · 25.0%

15.00 · 62.5%

能量与稳定性

凸包上方能量

0.0072

eV/atom

形成能

-2.3129

eV/atom

校正后总能量

-167.4158

原始总能量

-156.8815

电子结构

间接带隙

2.8183

直接带隙

3.0141

费米能级态密度

0.0000

总磁矩

-0.0002

μB

其他信息

原型 ID

AB2C6D15_3_spg2

分解产物

Rb2Ti(Ge2O5)3

计算时间

2025-01-27 12:02:10

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: agm020355387).

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

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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 agm020355387
data_agm020355387
_cell_length_a     7.31515
_cell_length_b     7.72605
_cell_length_c     7.90012
_cell_angle_alpha  99.58203
_cell_angle_beta   104.97517
_cell_angle_gamma  113.12488
_cell_volume       378.20130
_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 0.28929 0.71039 0.81133 1.00000
  Rb2 Rb 0.71071 0.28961 0.18867 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.70163 0.81722 0.25957 1.00000
  Ge2 Ge 0.29837 0.18278 0.74043 1.00000
  Ge3 Ge 0.15696 0.84113 0.36859 1.00000
  Ge4 Ge 0.84304 0.15887 0.63141 1.00000
  Ge5 Ge 0.31010 0.48913 0.30434 1.00000
  Ge6 Ge 0.68990 0.51087 0.69566 1.00000
  O1 O 0.44972 0.60076 0.16514 1.00000
  O2 O 0.55028 0.39924 0.83486 1.00000
  O3 O 0.18537 0.62528 0.38407 1.00000
  O4 O 0.81463 0.37472 0.61593 1.00000
  O5 O 0.89058 0.74434 0.81753 1.00000
  O6 O 0.10942 0.25566 0.18247 1.00000
  O7 O 0.89528 0.75561 0.38199 1.00000
  O8 O 0.10472 0.24439 0.61801 1.00000
  O9 O 0.74930 0.90416 0.07898 1.00000
  O10 O 0.50000 0.50000 0.50000 1.00000
  O11 O 0.33876 0.01606 0.58616 1.00000
  O12 O 0.66124 0.98394 0.41384 1.00000
  O13 O 0.83186 0.08556 0.82413 1.00000
  O14 O 0.16814 0.91444 0.17587 1.00000
  O15 O 0.25070 0.09584 0.92102 1.00000

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