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Rb3U2Ge2O11

Alexandria ALEX

Alex-ID: agm005262916 · 空间群: P2_1/c (#14)

Alexandria Database API

基础信息

化学式
Rb3U2Ge2O11
Alex-ID
agm005262916
元素数
4
位点数
72
空间群
P2_1/c (#14)
晶系
monoclinic
体积
1,351.10
ų
晶胞参数 a
12.4841
Å
晶胞参数 b
7.0609
Å
晶胞参数 c
15.9042
Å
α 角
74.52
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Rb3U2Ge2O11
Rb
12.00 · 16.7%
U
8.00 · 11.1%
Ge
8.00 · 11.1%
O
44.00 · 61.1%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-2.8576
eV/atom
校正后总能量
-562.7639
eV
原始总能量
-531.8631
eV

电子结构

间接带隙
0.1307
eV
直接带隙
0.1315
eV
费米能级态密度
22.5613
总磁矩
4.0647
μB

其他信息

原型 ID

A2B2C3D11_0_spg14

分解产物

Rb3U2Ge2O11

计算时间

2023-05-02 05:35:11.601211

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: agm005262916).

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
原始 CIF 数据 
# CIF generated by HEAS from Alexandria entry agm005262916
data_agm005262916
_cell_length_a     12.48409
_cell_length_b     7.06088
_cell_length_c     15.90424
_cell_angle_alpha  74.52257
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1351.09648
_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 0.64796 0.50864 0.91538 1.00000
  Rb2 Rb 0.84602 0.45247 0.66775 1.00000
  Rb3 Rb 0.85204 0.50864 0.41538 1.00000
  Rb4 Rb 0.83036 0.98770 0.92669 1.00000
  Rb5 Rb 0.66964 0.98770 0.42669 1.00000
  Rb6 Rb 0.65398 0.45247 0.16775 1.00000
  Rb7 Rb 0.16964 0.01230 0.07331 1.00000
  Rb8 Rb 0.35204 0.49136 0.08462 1.00000
  Rb9 Rb 0.34602 0.54753 0.83225 1.00000
  Rb10 Rb 0.14796 0.49136 0.58462 1.00000
  Rb11 Rb 0.15398 0.54753 0.33225 1.00000
  Rb12 Rb 0.33036 0.01230 0.57331 1.00000
  U1 U 0.56068 0.15237 0.74413 1.00000
  U2 U 0.43932 0.84763 0.25587 1.00000
  U3 U 0.06068 0.84763 0.75587 1.00000
  U4 U 0.50000 0.00000 0.00000 1.00000
  U5 U 0.00000 0.50000 0.00000 1.00000
  U6 U 0.93932 0.15237 0.24413 1.00000
  U7 U 0.00000 0.00000 0.50000 1.00000
  U8 U 0.50000 0.50000 0.50000 1.00000
  Ge1 Ge 0.42219 0.29896 0.32471 1.00000
  Ge2 Ge 0.79590 0.95753 0.65981 1.00000
  Ge3 Ge 0.70410 0.95753 0.15981 1.00000
  Ge4 Ge 0.57781 0.70104 0.67529 1.00000
  Ge5 Ge 0.20410 0.04247 0.34019 1.00000
  Ge6 Ge 0.29590 0.04247 0.84019 1.00000
  Ge7 Ge 0.92219 0.70104 0.17529 1.00000
  Ge8 Ge 0.07781 0.29896 0.82471 1.00000
  O1 O 0.01404 0.69506 0.09240 1.00000
  O2 O 0.02948 0.16045 0.75468 1.00000
  O3 O 0.26902 0.90267 0.27844 1.00000
  O4 O 0.89369 0.46099 0.24151 1.00000
  O5 O 0.89058 0.80229 0.72784 1.00000
  O6 O 0.98596 0.30494 0.90760 1.00000
  O7 O 0.47052 0.16045 0.25468 1.00000
  O8 O 0.47127 0.76429 0.38445 1.00000
  O9 O 0.23098 0.90267 0.77844 1.00000
  O10 O 0.97127 0.23571 0.11555 1.00000
  O11 O 0.52948 0.83955 0.74532 1.00000
  O12 O 0.39058 0.19771 0.77216 1.00000
  O13 O 0.60942 0.80229 0.22784 1.00000
  O14 O 0.39369 0.53901 0.25849 1.00000
  O15 O 0.94933 0.73752 0.52682 1.00000
  O16 O 0.29893 0.19575 0.37657 1.00000
  O17 O 0.51404 0.30494 0.40760 1.00000
  O18 O 0.59439 0.07353 0.87444 1.00000
  O19 O 0.52873 0.23571 0.61555 1.00000
  O20 O 0.64265 0.10565 0.06522 1.00000
  O21 O 0.85228 0.54910 0.98959 1.00000
  O22 O 0.14265 0.89435 0.43478 1.00000
  O23 O 0.79893 0.80425 0.12343 1.00000
  O24 O 0.10942 0.19771 0.27216 1.00000
  O25 O 0.70107 0.80425 0.62343 1.00000
  O26 O 0.35228 0.45090 0.51041 1.00000
  O27 O 0.97052 0.83955 0.24532 1.00000
  O28 O 0.02873 0.76429 0.88445 1.00000
  O29 O 0.90561 0.07353 0.37444 1.00000
  O30 O 0.44933 0.26248 0.97318 1.00000
  O31 O 0.73098 0.09733 0.72156 1.00000
  O32 O 0.64772 0.54910 0.48959 1.00000
  O33 O 0.05067 0.26248 0.47318 1.00000
  O34 O 0.14772 0.45090 0.01041 1.00000
  O35 O 0.76902 0.09733 0.22156 1.00000
  O36 O 0.09439 0.92647 0.62556 1.00000
  O37 O 0.40561 0.92647 0.12556 1.00000
  O38 O 0.85735 0.10565 0.56522 1.00000
  O39 O 0.55067 0.73752 0.02682 1.00000
  O40 O 0.10631 0.53901 0.75849 1.00000
  O41 O 0.20107 0.19575 0.87657 1.00000
  O42 O 0.60631 0.46099 0.74151 1.00000
  O43 O 0.48596 0.69506 0.59240 1.00000
  O44 O 0.35735 0.89435 0.93478 1.00000
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