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RbYTiO4

Alexandria ALEX

Alex-ID: agm005048851 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
RbYTiO4
Alex-ID
agm005048851
元素数
4
位点数
14
空间群
P2_1/m (#11)
晶系
monoclinic
体积
264.39
ų
晶胞参数 a
5.9385
Å
晶胞参数 b
6.0513
Å
晶胞参数 c
7.7710
Å
α 角
90.00
°
β 角
108.78
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
RbYTiO4
Rb
2.00 · 14.3%
Y
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
0.0739
eV/atom
形成能
-3.3146
eV/atom
校正后总能量
-116.7217
eV
原始总能量
-111.1034
eV

电子结构

间接带隙
4.1191
eV
直接带隙
4.1492
eV
费米能级态密度
0.0000
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD4_591_spg11

分解产物

Y2TiO5 Rb2TiO3

计算时间

2022-07-16 09:14:56.831393

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: agm005048851).

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 agm005048851
data_agm005048851
_cell_length_a     5.93850
_cell_length_b     6.05131
_cell_length_c     7.77098
_cell_angle_alpha  90.00000
_cell_angle_beta   108.77885
_cell_angle_gamma  90.00000
_cell_volume       264.39022
_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 0.69133 0.75000 0.93343 1.00000
  Rb2 Rb 0.30867 0.25000 0.06657 1.00000
  Y1 Y 0.81180 0.75000 0.45901 1.00000
  Y2 Y 0.18820 0.25000 0.54099 1.00000
  Ti1 Ti 0.26963 0.75000 0.34557 1.00000
  Ti2 Ti 0.73037 0.25000 0.65443 1.00000
  O1 O 0.94772 0.47669 0.66531 1.00000
  O2 O 0.05228 0.97669 0.33469 1.00000
  O3 O 0.05228 0.52331 0.33469 1.00000
  O4 O 0.94772 0.02331 0.66531 1.00000
  O5 O 0.46959 0.75000 0.20917 1.00000
  O6 O 0.53041 0.25000 0.79083 1.00000
  O7 O 0.48812 0.75000 0.56521 1.00000
  O8 O 0.51188 0.25000 0.43479 1.00000
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