导航

HEAS Data Platform · 材料科学计算数据库

Rb2GaPtO4

Alexandria ALEX

Alex-ID: agm004763293 · 空间群: Fddd (#70)

基础信息

化学式
Rb2GaPtO4
Alex-ID
agm004763293
元素数
4
位点数
16
空间群
Fddd (#70)
晶系
orthorhombic
体积
413.42
ų
晶胞参数 a
5.8737
Å
晶胞参数 b
7.5242
Å
晶胞参数 c
10.5763
Å
α 角
83.78
°
β 角
73.88
°
γ 角
67.03
°

组成

元素组成(原子分数)
组成信息
化学式
Rb2GaPtO4
Rb
4.00 · 25.0%
Ga
2.00 · 12.5%
Pt
2.00 · 12.5%
O
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.2350
eV/atom
形成能
-1.4862
eV/atom
校正后总能量
-85.5493
eV
原始总能量
-79.9310
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0619
eV
费米能级态密度
7.9267
总磁矩
2.0463
μB

其他信息

原型 ID

ABC2D4_370_spg70

分解产物

RbGaO2 RbPtO2

计算时间

2022-07-18 20:12:58.243643

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: agm004763293).

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 agm004763293
data_agm004763293
_cell_length_a     5.87370
_cell_length_b     7.52416
_cell_length_c     10.57635
_cell_angle_alpha  83.77778
_cell_angle_beta   73.87817
_cell_angle_gamma  67.02546
_cell_volume       413.41786
_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 0.17511 0.00000 0.64978 1.00000
  Rb2 Rb 0.82489 1.00000 0.35022 1.00000
  Rb3 Rb 0.57489 0.50000 0.85022 1.00000
  Rb4 Rb 0.92511 0.50000 0.14978 1.00000
  Ga1 Ga 0.75000 0.50000 0.50000 1.00000
  Ga2 Ga 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 0.33157 0.81455 0.00422 1.00000
  O2 O 0.15033 0.18545 0.99578 1.00000
  O3 O 0.85389 0.81455 0.99578 1.00000
  O4 O 0.66421 0.18545 0.00422 1.00000
  O5 O 0.41843 0.68545 0.49578 1.00000
  O6 O 0.59967 0.31455 0.50422 1.00000
  O7 O 0.89611 0.68545 0.50422 1.00000
  O8 O 0.08579 0.31455 0.49578 1.00000
获取直接链接