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Rb6NaU3Si4O20F

Alexandria ALEX

Alex-ID: agm005264129 · 空间群: Pnnm (#58)

Alexandria Database API

基础信息

化学式
Rb6NaU3Si4O20F
Alex-ID
agm005264129
元素数
6
位点数
70
空间群
Pnnm (#58)
晶系
orthorhombic
体积
1,234.67
ų
晶胞参数 a
11.2649
Å
晶胞参数 b
13.7577
Å
晶胞参数 c
7.9667
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
Rb6NaU3Si4O20F
Rb
12.00 · 17.1%
Na
2.00 · 2.9%
U
6.00 · 8.6%
Si
8.00 · 11.4%
O
40.00 · 57.1%
F
2.00 · 2.9%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-3.1652
eV/atom
校正后总能量
-548.0933
eV
原始总能量
-520.0016
eV

电子结构

间接带隙
2.1742
eV
直接带隙
2.1742
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABC3D4E6F20_0_spg58

分解产物

Rb6NaU3Si4O20F

计算时间

2024-10-13 15:01:22

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: agm005264129).

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 agm005264129
data_agm005264129
_cell_length_a     11.26489
_cell_length_b     13.75774
_cell_length_c     7.96667
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1234.67089
_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 0.81466 0.44273 0.74657 1.00000
  Rb2 Rb 0.18534 0.55727 0.74657 1.00000
  Rb3 Rb 0.31466 0.05727 0.75343 1.00000
  Rb4 Rb 0.68534 0.94273 0.75343 1.00000
  Rb5 Rb 0.18534 0.55727 0.25343 1.00000
  Rb6 Rb 0.81466 0.44273 0.25343 1.00000
  Rb7 Rb 0.68534 0.94273 0.24657 1.00000
  Rb8 Rb 0.31466 0.05727 0.24657 1.00000
  Rb9 Rb 0.07472 0.30058 0.00000 1.00000
  Rb10 Rb 0.92528 0.69942 0.00000 1.00000
  Rb11 Rb 0.57472 0.19942 0.50000 1.00000
  Rb12 Rb 0.42528 0.80058 0.50000 1.00000
  Na1 Na 0.00000 0.00000 0.50000 1.00000
  Na2 Na 0.50000 0.50000 0.00000 1.00000
  U1 U 0.11727 0.27151 0.50000 1.00000
  U2 U 0.88273 0.72849 0.50000 1.00000
  U3 U 0.61727 0.22849 0.00000 1.00000
  U4 U 0.38273 0.77151 0.00000 1.00000
  U5 U 0.00000 0.00000 0.00000 1.00000
  U6 U 0.50000 0.50000 0.50000 1.00000
  Si1 Si 0.86317 0.17657 0.69633 1.00000
  Si2 Si 0.13683 0.82343 0.69633 1.00000
  Si3 Si 0.36317 0.32343 0.80367 1.00000
  Si4 Si 0.63683 0.67657 0.80367 1.00000
  Si5 Si 0.13683 0.82343 0.30367 1.00000
  Si6 Si 0.86317 0.17657 0.30367 1.00000
  Si7 Si 0.63683 0.67657 0.19633 1.00000
  Si8 Si 0.36317 0.32343 0.19633 1.00000
  O1 O 0.82717 0.14205 0.50000 1.00000
  O2 O 0.17283 0.85795 0.50000 1.00000
  O3 O 0.32717 0.35795 0.00000 1.00000
  O4 O 0.67283 0.64205 0.00000 1.00000
  O5 O 0.74502 0.22272 0.78519 1.00000
  O6 O 0.25498 0.77728 0.78519 1.00000
  O7 O 0.24502 0.27728 0.71481 1.00000
  O8 O 0.75498 0.72272 0.71481 1.00000
  O9 O 0.25498 0.77728 0.21481 1.00000
  O10 O 0.74502 0.22272 0.21481 1.00000
  O11 O 0.75498 0.72272 0.28519 1.00000
  O12 O 0.24502 0.27728 0.28519 1.00000
  O13 O 0.96627 0.26040 0.68500 1.00000
  O14 O 0.03373 0.73960 0.68500 1.00000
  O15 O 0.46627 0.23960 0.81500 1.00000
  O16 O 0.53373 0.76040 0.81500 1.00000
  O17 O 0.03373 0.73960 0.31500 1.00000
  O18 O 0.96627 0.26040 0.31500 1.00000
  O19 O 0.53373 0.76040 0.18500 1.00000
  O20 O 0.46627 0.23960 0.18500 1.00000
  O21 O 0.90506 0.07752 0.79147 1.00000
  O22 O 0.09494 0.92248 0.79147 1.00000
  O23 O 0.40506 0.42248 0.70853 1.00000
  O24 O 0.59494 0.57752 0.70853 1.00000
  O25 O 0.09494 0.92248 0.20853 1.00000
  O26 O 0.90506 0.07752 0.20853 1.00000
  O27 O 0.59494 0.57752 0.29147 1.00000
  O28 O 0.40506 0.42248 0.29147 1.00000
  O29 O 0.13375 0.13499 0.50000 1.00000
  O30 O 0.86625 0.86501 0.50000 1.00000
  O31 O 0.63375 0.36501 0.00000 1.00000
  O32 O 0.36625 0.63499 0.00000 1.00000
  O33 O 0.10359 0.40702 0.50000 1.00000
  O34 O 0.89641 0.59298 0.50000 1.00000
  O35 O 0.60359 0.09298 0.00000 1.00000
  O36 O 0.39641 0.90702 0.00000 1.00000
  O37 O 0.87790 0.90778 0.00000 1.00000
  O38 O 0.12210 0.09222 0.00000 1.00000
  O39 O 0.37790 0.59222 0.50000 1.00000
  O40 O 0.62210 0.40778 0.50000 1.00000
  F1 F 0.00000 0.50000 0.00000 1.00000
  F2 F 0.50000 0.00000 0.50000 1.00000
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