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Rb2SiB4O9

Alexandria ALEX

Alex-ID: agm020277867 · 空间群: P2_1 (#4)

Alexandria Database API

基础信息

化学式
Rb2SiB4O9
Alex-ID
agm020277867
元素数
4
位点数
64
空间群
P2_1 (#4)
晶系
monoclinic
体积
898.53
ų
晶胞参数 a
9.9569
Å
晶胞参数 b
6.6969
Å
晶胞参数 c
13.4753
Å
α 角
89.79
°
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
Rb2SiB4O9
Rb
8.00 · 12.5%
Si
4.00 · 6.3%
B
16.00 · 25.0%
O
36.00 · 56.3%

能量与稳定性

凸包上方能量
0.0007
eV/atom
形成能
-2.8701
eV/atom
校正后总能量
-498.4538
eV
原始总能量
-473.1713
eV

电子结构

间接带隙
4.4819
eV
直接带隙
4.4831
eV
费米能级态密度
0.0000
总磁矩
-0.0969
μB

其他信息

原型 ID

AB2C4D9_7_spg4

分解产物

Rb5B19O31 Rb2B4O7 Rb4Si3B6O17

计算时间

2024-08-25 16:02:36.127230

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: agm020277867).

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 agm020277867
data_agm020277867
_cell_length_a     9.95691
_cell_length_b     6.69688
_cell_length_c     13.47529
_cell_angle_alpha  89.78743
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       898.52896
_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 0.63305 0.78092 0.38239 1.00000
  Rb2 Rb 0.13305 0.21908 0.61761 1.00000
  Rb3 Rb 0.34119 0.26035 0.37365 1.00000
  Rb4 Rb 0.84119 0.73965 0.62635 1.00000
  Rb5 Rb 0.84744 0.77379 0.13091 1.00000
  Rb6 Rb 0.34744 0.22621 0.86909 1.00000
  Rb7 Rb 0.56351 0.70832 0.87267 1.00000
  Rb8 Rb 0.06351 0.29168 0.12733 1.00000
  Si1 Si 0.85024 0.25625 0.36947 1.00000
  Si2 Si 0.35024 0.74375 0.63053 1.00000
  Si3 Si 0.34234 0.75446 0.11727 1.00000
  Si4 Si 0.84234 0.24554 0.88273 1.00000
  B1 B 0.01514 0.59251 0.34214 1.00000
  B2 B 0.51514 0.40749 0.65786 1.00000
  B3 B 0.67937 0.33115 0.04278 1.00000
  B4 B 0.17937 0.66885 0.95722 1.00000
  B5 B 0.01546 0.92909 0.40390 1.00000
  B6 B 0.51546 0.07091 0.59610 1.00000
  B7 B 0.67997 0.19771 0.20732 1.00000
  B8 B 0.17997 0.80229 0.79268 1.00000
  B9 B 0.53921 0.49260 0.16753 1.00000
  B10 B 0.03921 0.50740 0.83247 1.00000
  B11 B 0.15564 0.67629 0.48734 1.00000
  B12 B 0.65564 0.32371 0.51266 1.00000
  B13 B 0.03841 0.96356 0.91781 1.00000
  B14 B 0.53841 0.03644 0.08219 1.00000
  B15 B 0.15173 0.84607 0.25537 1.00000
  B16 B 0.65173 0.15393 0.74463 1.00000
  O1 O 0.24946 0.90388 0.18632 1.00000
  O2 O 0.74946 0.09612 0.81368 1.00000
  O3 O 0.75567 0.38518 0.44778 1.00000
  O4 O 0.25567 0.61482 0.55222 1.00000
  O5 O 0.25898 0.60761 0.04403 1.00000
  O6 O 0.75898 0.39239 0.95597 1.00000
  O7 O 0.43709 0.90635 0.05110 1.00000
  O8 O 0.93709 0.09365 0.94890 1.00000
  O9 O 0.93772 0.10044 0.43721 1.00000
  O10 O 0.43772 0.89956 0.56279 1.00000
  O11 O 0.43171 0.61589 0.19457 1.00000
  O12 O 0.93171 0.38411 0.80543 1.00000
  O13 O 0.75972 0.12886 0.29086 1.00000
  O14 O 0.25972 0.87114 0.70914 1.00000
  O15 O 0.93739 0.42221 0.30857 1.00000
  O16 O 0.43739 0.57779 0.69143 1.00000
  O17 O 0.93266 0.76097 0.37316 1.00000
  O18 O 0.43266 0.23903 0.62684 1.00000
  O19 O 0.76217 0.26315 0.12431 1.00000
  O20 O 0.26217 0.73685 0.87569 1.00000
  O21 O 0.59621 0.50986 0.07475 1.00000
  O22 O 0.09621 0.49014 0.92525 1.00000
  O23 O 0.59229 0.02212 0.17563 1.00000
  O24 O 0.09229 0.97788 0.82437 1.00000
  O25 O 0.57917 0.17264 0.01226 1.00000
  O26 O 0.07917 0.82736 0.98774 1.00000
  O27 O 0.10176 0.65554 0.25390 1.00000
  O28 O 0.60176 0.34446 0.74610 1.00000
  O29 O 0.10998 0.99090 0.31992 1.00000
  O30 O 0.60998 0.00910 0.68009 1.00000
  O31 O 0.58218 0.36059 0.23858 1.00000
  O32 O 0.08218 0.63941 0.76142 1.00000
  O33 O 0.11115 0.53189 0.42314 1.00000
  O34 O 0.61115 0.46811 0.57686 1.00000
  O35 O 0.10492 0.86706 0.48976 1.00000
  O36 O 0.60492 0.13294 0.51024 1.00000
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