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RbSb

Alexandria ALEX

Alex-ID: agm004458331 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式
RbSb
Alex-ID
agm004458331
元素数
2
位点数
16
空间群
I4/m (#87)
晶系
tetragonal
体积
1,040.92
ų
晶胞参数 a
15.4520
Å
晶胞参数 b
15.4520
Å
晶胞参数 c
4.3596
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
RbSb
Rb
8.00 · 50.0%
Sb
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2022
eV/atom
形成能
-0.2267
eV/atom
校正后总能量
-44.3474
eV
原始总能量
-44.3474
eV

电子结构

间接带隙
0.0705
eV
直接带隙
0.0705
eV
费米能级态密度
12.9075
总磁矩
0.0000
μB

其他信息

原型 ID

AB_2262_spg87

分解产物

RbSb

计算时间

2022-05-30 11:58:40.480074

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: agm004458331).

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 agm004458331
data_agm004458331
_cell_length_a     15.45198
_cell_length_b     15.45198
_cell_length_c     4.35961
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1040.91512
_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 0.45618 0.75136 0.00000 1.00000
  Rb2 Rb 0.54382 0.24864 0.00000 1.00000
  Rb3 Rb 0.24864 0.45618 0.00000 1.00000
  Rb4 Rb 0.75136 0.54382 0.00000 1.00000
  Rb5 Rb 0.95618 0.25136 0.50000 1.00000
  Rb6 Rb 0.04382 0.74864 0.50000 1.00000
  Rb7 Rb 0.74864 0.95618 0.50000 1.00000
  Rb8 Rb 0.25136 0.04382 0.50000 1.00000
  Sb1 Sb 0.30933 0.22971 0.00000 1.00000
  Sb2 Sb 0.69067 0.77029 0.00000 1.00000
  Sb3 Sb 0.77029 0.30933 0.00000 1.00000
  Sb4 Sb 0.22971 0.69067 0.00000 1.00000
  Sb5 Sb 0.80933 0.72971 0.50000 1.00000
  Sb6 Sb 0.19067 0.27029 0.50000 1.00000
  Sb7 Sb 0.27029 0.80933 0.50000 1.00000
  Sb8 Sb 0.72971 0.19067 0.50000 1.00000
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