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RbScTiO4

Alexandria ALEX

Alex-ID: agm005048864 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
RbScTiO4
Alex-ID
agm005048864
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
234.33
ų
晶胞参数 a
5.6200
Å
晶胞参数 b
5.7922
Å
晶胞参数 c
8.2906
Å
α 角
90.00
°
β 角
119.74
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbScTiO4
Rb
2.00 · 14.3%
Sc
2.00 · 14.3%
Ti
2.00 · 14.3%
O
8.00 · 57.1%

能量与稳定性

凸包上方能量
0.1083
eV/atom
形成能
-3.2695
eV/atom
校正后总能量
-115.8266
eV
原始总能量
-110.2083
eV

电子结构

间接带隙
4.0931
eV
直接带隙
4.1168
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_516_spg11

分解产物

Rb2Ti2O5 Sc2O3

计算时间

2022-07-16 07:47:22.411260

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: agm005048864).

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 agm005048864
data_agm005048864
_cell_length_a     5.62004
_cell_length_b     5.79221
_cell_length_c     8.29064
_cell_angle_alpha  90.00000
_cell_angle_beta   119.74270
_cell_angle_gamma  90.00000
_cell_volume       234.32676
_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 0.54666 0.75000 0.90139 1.00000
  Rb2 Rb 0.45334 0.25000 0.09861 1.00000
  Sc1 Sc 0.81271 0.75000 0.46628 1.00000
  Sc2 Sc 0.18729 0.25000 0.53372 1.00000
  Ti1 Ti 0.23039 0.75000 0.34340 1.00000
  Ti2 Ti 0.76961 0.25000 0.65660 1.00000
  O1 O 0.00739 0.48115 0.66112 1.00000
  O2 O 0.99261 0.98115 0.33888 1.00000
  O3 O 0.99261 0.51885 0.33888 1.00000
  O4 O 0.00739 0.01885 0.66112 1.00000
  O5 O 0.41962 0.75000 0.21631 1.00000
  O6 O 0.58038 0.25000 0.78369 1.00000
  O7 O 0.52655 0.75000 0.56729 1.00000
  O8 O 0.47345 0.25000 0.43271 1.00000
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