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Rb2Nb2Si2O11

Alexandria ALEX

Alex-ID: agm005237249 · 空间群: P4_122 (#91)

Alexandria Database API

基础信息

化学式
Rb2Nb2Si2O11
Alex-ID
agm005237249
元素数
4
位点数
136
空间群
P4_122 (#91)
晶系
tetragonal
体积
2,201.00
ų
晶胞参数 a
7.4548
Å
晶胞参数 b
7.4548
Å
晶胞参数 c
39.6049
Å
α 角
90.00
°
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
Rb2Nb2Si2O11
Rb
16.00 · 11.8%
Nb
16.00 · 11.8%
Si
16.00 · 11.8%
O
88.00 · 64.7%

能量与稳定性

凸包上方能量
0.0033
eV/atom
形成能
-2.8938
eV/atom
校正后总能量
-1,093.2426
eV
原始总能量
-1,031.4410
eV

电子结构

间接带隙
0.5502
eV
直接带隙
0.5526
eV
费米能级态密度
-3.3568
总磁矩
8.0462
μB

其他信息

原型 ID

A2B2C2D11_7_spg95

分解产物

RbNbSiO5 RbO12 Nb2O5 SiO2

计算时间

2023-05-02 04:31:17.540943

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: agm005237249).

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 agm005237249
data_agm005237249
_cell_length_a     7.45480
_cell_length_b     7.45480
_cell_length_c     39.60485
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       2200.99922
_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 0.05054 0.05054 0.37500 1.00000
  Rb2 Rb 0.94946 0.94946 0.87500 1.00000
  Rb3 Rb 0.94946 0.05054 0.62500 1.00000
  Rb4 Rb 0.05054 0.94946 0.12500 1.00000
  Rb5 Rb 0.00705 0.44079 0.07442 1.00000
  Rb6 Rb 0.99295 0.55921 0.57442 1.00000
  Rb7 Rb 0.55921 0.00705 0.32442 1.00000
  Rb8 Rb 0.99295 0.44079 0.92558 1.00000
  Rb9 Rb 0.44079 0.99295 0.82442 1.00000
  Rb10 Rb 0.00705 0.55921 0.42558 1.00000
  Rb11 Rb 0.44079 0.00705 0.67558 1.00000
  Rb12 Rb 0.55921 0.99295 0.17558 1.00000
  Rb13 Rb 0.50000 0.38256 0.00000 1.00000
  Rb14 Rb 0.50000 0.61744 0.50000 1.00000
  Rb15 Rb 0.61744 0.50000 0.25000 1.00000
  Rb16 Rb 0.38256 0.50000 0.75000 1.00000
  Nb1 Nb 0.27031 0.50055 0.16133 1.00000
  Nb2 Nb 0.72969 0.49945 0.66133 1.00000
  Nb3 Nb 0.49945 0.27031 0.41133 1.00000
  Nb4 Nb 0.72969 0.50055 0.83867 1.00000
  Nb5 Nb 0.50055 0.72969 0.91133 1.00000
  Nb6 Nb 0.27031 0.49945 0.33867 1.00000
  Nb7 Nb 0.50055 0.27031 0.58867 1.00000
  Nb8 Nb 0.49945 0.72969 0.08867 1.00000
  Nb9 Nb 0.49842 0.23604 0.09320 1.00000
  Nb10 Nb 0.50158 0.76396 0.59320 1.00000
  Nb11 Nb 0.76396 0.49842 0.34320 1.00000
  Nb12 Nb 0.50158 0.23604 0.90680 1.00000
  Nb13 Nb 0.23604 0.50158 0.84320 1.00000
  Nb14 Nb 0.49842 0.76396 0.40680 1.00000
  Nb15 Nb 0.23604 0.49842 0.65680 1.00000
  Nb16 Nb 0.76396 0.50158 0.15680 1.00000
  Si1 Si 0.00123 0.21809 0.20895 1.00000
  Si2 Si 0.99877 0.78191 0.70895 1.00000
  Si3 Si 0.78191 0.00123 0.45895 1.00000
  Si4 Si 0.99877 0.21809 0.79105 1.00000
  Si5 Si 0.21809 0.99877 0.95895 1.00000
  Si6 Si 0.00123 0.78191 0.29105 1.00000
  Si7 Si 0.21809 0.00123 0.54105 1.00000
  Si8 Si 0.78191 0.99877 0.04105 1.00000
  Si9 Si 0.00171 0.21451 0.29103 1.00000
  Si10 Si 0.99829 0.78549 0.79103 1.00000
  Si11 Si 0.78549 0.00171 0.54103 1.00000
  Si12 Si 0.99829 0.21451 0.70897 1.00000
  Si13 Si 0.21451 0.99829 0.04103 1.00000
  Si14 Si 0.00171 0.78549 0.20897 1.00000
  Si15 Si 0.21451 0.00171 0.45897 1.00000
  Si16 Si 0.78549 0.99829 0.95897 1.00000
  O1 O 0.30062 0.18071 0.05696 1.00000
  O2 O 0.69938 0.81929 0.55696 1.00000
  O3 O 0.81929 0.30062 0.30696 1.00000
  O4 O 0.69938 0.18071 0.94304 1.00000
  O5 O 0.18071 0.69938 0.80696 1.00000
  O6 O 0.30062 0.81929 0.44304 1.00000
  O7 O 0.18071 0.30062 0.69304 1.00000
  O8 O 0.81929 0.69938 0.19304 1.00000
  O9 O 0.31697 0.31160 0.12613 1.00000
  O10 O 0.68303 0.68840 0.62613 1.00000
  O11 O 0.68840 0.31697 0.37613 1.00000
  O12 O 0.68303 0.31160 0.87387 1.00000
  O13 O 0.31160 0.68303 0.87613 1.00000
  O14 O 0.31697 0.68840 0.37387 1.00000
  O15 O 0.31160 0.31697 0.62387 1.00000
  O16 O 0.68840 0.68303 0.12387 1.00000
  O17 O 0.99865 0.00180 0.19956 1.00000
  O18 O 0.00135 0.99820 0.69956 1.00000
  O19 O 0.99820 0.99865 0.44956 1.00000
  O20 O 0.00135 0.00180 0.80044 1.00000
  O21 O 0.00180 0.00135 0.94956 1.00000
  O22 O 0.99865 0.99820 0.30044 1.00000
  O23 O 0.00180 0.99865 0.55044 1.00000
  O24 O 0.99820 0.00135 0.05044 1.00000
  O25 O 0.23901 0.00308 0.00010 1.00000
  O26 O 0.76099 0.99692 0.50010 1.00000
  O27 O 0.99692 0.23901 0.25010 1.00000
  O28 O 0.76099 0.00308 0.99990 1.00000
  O29 O 0.00308 0.76099 0.75010 1.00000
  O30 O 0.23901 0.99692 0.49990 1.00000
  O31 O 0.00308 0.23901 0.74990 1.00000
  O32 O 0.99692 0.76099 0.24990 1.00000
  O33 O 0.69431 0.18118 0.05651 1.00000
  O34 O 0.30569 0.81882 0.55651 1.00000
  O35 O 0.81882 0.69431 0.30651 1.00000
  O36 O 0.30569 0.18118 0.94349 1.00000
  O37 O 0.18118 0.30569 0.80651 1.00000
  O38 O 0.69431 0.81882 0.44349 1.00000
  O39 O 0.18118 0.69431 0.69349 1.00000
  O40 O 0.81882 0.30569 0.19349 1.00000
  O41 O 0.68988 0.68988 0.37500 1.00000
  O42 O 0.31012 0.31012 0.87500 1.00000
  O43 O 0.31012 0.68988 0.62500 1.00000
  O44 O 0.68988 0.31012 0.12500 1.00000
  O45 O 0.49759 0.49232 0.07183 1.00000
  O46 O 0.50241 0.50768 0.57183 1.00000
  O47 O 0.50768 0.49759 0.32183 1.00000
  O48 O 0.50241 0.49232 0.92817 1.00000
  O49 O 0.49232 0.50241 0.82183 1.00000
  O50 O 0.49759 0.50768 0.42817 1.00000
  O51 O 0.49232 0.49759 0.67817 1.00000
  O52 O 0.50768 0.50241 0.17817 1.00000
  O53 O 0.32198 0.32198 0.37500 1.00000
  O54 O 0.67802 0.67802 0.87500 1.00000
  O55 O 0.67802 0.32198 0.62500 1.00000
  O56 O 0.32198 0.67802 0.12500 1.00000
  O57 O 0.40638 0.08310 0.24963 1.00000
  O58 O 0.59362 0.91690 0.74963 1.00000
  O59 O 0.91690 0.40638 0.49963 1.00000
  O60 O 0.59362 0.08310 0.75037 1.00000
  O61 O 0.08310 0.59362 0.99963 1.00000
  O62 O 0.40638 0.91690 0.25037 1.00000
  O63 O 0.08310 0.40638 0.50037 1.00000
  O64 O 0.91690 0.59362 0.00037 1.00000
  O65 O 0.18392 0.30533 0.19364 1.00000
  O66 O 0.81608 0.69467 0.69364 1.00000
  O67 O 0.69467 0.18392 0.44364 1.00000
  O68 O 0.81608 0.30533 0.80636 1.00000
  O69 O 0.30533 0.81608 0.94364 1.00000
  O70 O 0.18392 0.69467 0.30636 1.00000
  O71 O 0.30533 0.18392 0.55636 1.00000
  O72 O 0.69467 0.81608 0.05636 1.00000
  O73 O 0.00605 0.50517 0.14339 1.00000
  O74 O 0.99395 0.49483 0.64339 1.00000
  O75 O 0.49483 0.00605 0.39339 1.00000
  O76 O 0.99395 0.50517 0.85661 1.00000
  O77 O 0.50517 0.99395 0.89339 1.00000
  O78 O 0.00605 0.49483 0.35661 1.00000
  O79 O 0.50517 0.00605 0.60661 1.00000
  O80 O 0.49483 0.99395 0.10661 1.00000
  O81 O 0.18419 0.29815 0.30727 1.00000
  O82 O 0.81581 0.70185 0.80727 1.00000
  O83 O 0.70185 0.18419 0.55727 1.00000
  O84 O 0.81581 0.29815 0.69273 1.00000
  O85 O 0.29815 0.81581 0.05727 1.00000
  O86 O 0.18419 0.70185 0.19273 1.00000
  O87 O 0.29815 0.18419 0.44273 1.00000
  O88 O 0.70185 0.81581 0.94273 1.00000
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