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RbB2SbO6

Alexandria ALEX

Alex-ID: agm005289384 · 空间群: Pmn2_1 (#31)

Alexandria Database API

基础信息

化学式
RbB2SbO6
Alex-ID
agm005289384
元素数
4
位点数
20
空间群
Pmn2_1 (#31)
晶系
orthorhombic
体积
278.85
ų
晶胞参数 a
3.8962
Å
晶胞参数 b
7.4482
Å
晶胞参数 c
9.6090
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
RbB2SbO6
Rb
2.00 · 10.0%
B
4.00 · 20.0%
Sb
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0380
eV/atom
形成能
-2.4351
eV/atom
校正后总能量
-145.0900
eV
原始总能量
-136.6625
eV

电子结构

间接带隙
2.4449
eV
直接带隙
2.8282
eV
费米能级态密度
0.0000
总磁矩
-0.0001
μB

其他信息

原型 ID

ABC2D6_124_spg31

分解产物

Rb2Sb4O11 Rb5B19O31 RbB5O8

计算时间

2023-05-08 00:14:44.389289

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: agm005289384).

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 agm005289384
data_agm005289384
_cell_length_a     3.89618
_cell_length_b     7.44820
_cell_length_c     9.60903
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       278.84925
_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 0.55573 0.00000 0.39354 1.00000
  Rb2 Rb 0.44427 0.50000 0.89354 1.00000
  B1 B 0.98593 0.66953 0.21007 1.00000
  B2 B 0.01407 0.83047 0.71007 1.00000
  B3 B 0.01407 0.16953 0.71007 1.00000
  B4 B 0.98593 0.33047 0.21007 1.00000
  Sb1 Sb 0.89164 0.00000 0.99107 1.00000
  Sb2 Sb 0.10836 0.50000 0.49107 1.00000
  O1 O 0.90050 0.80569 0.84435 1.00000
  O2 O 0.09950 0.69431 0.34435 1.00000
  O3 O 0.09950 0.30569 0.34435 1.00000
  O4 O 0.90050 0.19431 0.84435 1.00000
  O5 O 0.03359 0.00000 0.64613 1.00000
  O6 O 0.96641 0.50000 0.14613 1.00000
  O7 O 0.39214 0.00000 0.98902 1.00000
  O8 O 0.60786 0.50000 0.48902 1.00000
  O9 O 0.87048 0.81528 0.13939 1.00000
  O10 O 0.12952 0.68472 0.63939 1.00000
  O11 O 0.12952 0.31528 0.63939 1.00000
  O12 O 0.87048 0.18472 0.13939 1.00000
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