Rb2PPtCO7

Alexandria ALEX

Alex-ID: agm010902046 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式

Rb2PPtCO7

Alex-ID

agm010902046

元素数

位点数

空间群

P2_1/m (#11)

晶系

monoclinic

体积

479.88

Å³

晶胞参数 a

9.8784

晶胞参数 b

5.1065

晶胞参数 c

9.5373

α 角

85.91

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

Rb2PPtCO7

4.00 · 16.7%

2.00 · 8.3%

14.00 · 58.3%

能量与稳定性

凸包上方能量

0.0644

eV/atom

形成能

-1.9736

eV/atom

校正后总能量

-162.0940

原始总能量

-152.2620

电子结构

间接带隙

0.1809

直接带隙

0.1846

费米能级态密度

9.5141

总磁矩

2.1221

μB

其他信息

原型 ID

ABCD2E7_102_spg11

分解产物

Pt3O4 PtO2 Rb2CO3 RbPO3 CO2

计算时间

2024-03-10 10:33:21.785904

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: agm010902046).

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 agm010902046
data_agm010902046
_cell_length_a     9.87844
_cell_length_b     5.10654
_cell_length_c     9.53732
_cell_angle_alpha  85.91025
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       479.88139
_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 0.52513 0.27210 0.26838 1.00000
  Rb2 Rb 0.97487 0.27210 0.26838 1.00000
  Rb3 Rb 0.47487 0.72790 0.73162 1.00000
  Rb4 Rb 0.02513 0.72790 0.73162 1.00000
  P1 P 0.75000 0.71734 0.44518 1.00000
  P2 P 0.25000 0.28266 0.55482 1.00000
  Pt1 Pt 0.25000 0.79663 0.32494 1.00000
  Pt2 Pt 0.75000 0.20337 0.67506 1.00000
  C1 C 0.25000 0.72236 0.07082 1.00000
  C2 C 0.75000 0.27764 0.92918 1.00000
  O1 O 0.75000 0.30629 0.05621 1.00000
  O2 O 0.25000 0.95770 0.12836 1.00000
  O3 O 0.25000 0.53062 0.17384 1.00000
  O4 O 0.88109 0.76582 0.36440 1.00000
  O5 O 0.61891 0.76582 0.36440 1.00000
  O6 O 0.25000 0.15291 0.41030 1.00000
  O7 O 0.75000 0.40101 0.48988 1.00000
  O8 O 0.25000 0.59899 0.51012 1.00000
  O9 O 0.75000 0.84709 0.58970 1.00000
  O10 O 0.38109 0.23418 0.63560 1.00000
  O11 O 0.11891 0.23418 0.63560 1.00000
  O12 O 0.75000 0.46938 0.82616 1.00000
  O13 O 0.75000 0.04230 0.87164 1.00000
  O14 O 0.25000 0.69371 0.94379 1.00000

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