Rb2YPtO4

Alexandria ALEX

Alex-ID: agm004767652 · 空间群: Fddd (#70)

Alexandria Database API

基础信息

化学式

Rb2YPtO4

Alex-ID

agm004767652

元素数

位点数

空间群

Fddd (#70)

晶系

orthorhombic

体积

523.47

Å³

晶胞参数 a

6.1626

晶胞参数 b

7.8394

晶胞参数 c

12.1799

α 角

84.29

β 角

75.35

γ 角

66.86

组成

元素组成（原子分数）

组成信息

化学式

Rb2YPtO4

4.00 · 25.0%

2.00 · 12.5%

8.00 · 50.0%

能量与稳定性

凸包上方能量

0.4268

eV/atom

形成能

-1.7542

eV/atom

校正后总能量

-96.7058

原始总能量

-91.0875

电子结构

间接带隙

0.0000

直接带隙

0.0016

费米能级态密度

14.1159

总磁矩

2.1439

μB

其他信息

原型 ID

ABC2D4_370_spg70

分解产物

Rb3PtO4 RbYO2 Rb4(PtO2)3 Y2O3

计算时间

2022-07-19 03:16:01.809065

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: agm004767652).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm004767652
data_agm004767652
_cell_length_a     6.16262
_cell_length_b     7.83941
_cell_length_c     12.17990
_cell_angle_alpha  84.29331
_cell_angle_beta   75.34589
_cell_angle_gamma  66.85536
_cell_volume       523.46757
_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 0.18987 0.00000 0.62026 1.00000
  Rb2 Rb 0.81013 0.00000 0.37974 1.00000
  Rb3 Rb 0.56013 0.50000 0.87974 1.00000
  Rb4 Rb 0.93987 0.50000 0.12026 1.00000
  Y1 Y 0.75000 0.50000 0.50000 1.00000
  Y2 Y 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.25000 0.50000 0.50000 1.00000
  Pt2 Pt 0.50000 0.00000 0.00000 1.00000
  O1 O 0.36284 0.80445 0.00302 1.00000
  O2 O 0.17031 0.19555 0.99698 1.00000
  O3 O 0.83271 0.80445 0.99698 1.00000
  O4 O 0.63414 0.19555 0.00302 1.00000
  O5 O 0.38716 0.69555 0.49698 1.00000
  O6 O 0.57969 0.30445 0.50302 1.00000
  O7 O 0.91729 0.69555 0.50302 1.00000
  O8 O 0.11586 0.30445 0.49698 1.00000

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