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Y5(PtO6)2

Alexandria ALEX

Alex-ID: agm005682016 · 空间群: C2/m (#12)

基础信息

化学式
Y5(PtO6)2
Alex-ID
agm005682016
元素数
3
位点数
19
空间群
C2/m (#12)
晶系
monoclinic
体积
259.83
ų
晶胞参数 a
5.9948
Å
晶胞参数 b
6.9296
Å
晶胞参数 c
7.2578
Å
α 角
105.37
°
β 角
90.00
°
γ 角
115.63
°

组成

元素组成(原子分数)
组成信息
化学式
Y5(PtO6)2
Y
5.00 · 26.3%
Pt
2.00 · 10.5%
O
12.00 · 63.2%

能量与稳定性

凸包上方能量
0.0268
eV/atom
形成能
-2.9682
eV/atom
校正后总能量
-160.3858
eV
原始总能量
-151.9584
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0244
eV
费米能级态密度
10.8416
总磁矩
0.5616
μB

其他信息

原型 ID

A2B5C12_4_spg12

分解产物

Y2O3 Y2Pt2O7 YO2

计算时间

2023-06-26 02:29:57.343753

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: agm005682016).

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 agm005682016
data_agm005682016
_cell_length_a     5.99484
_cell_length_b     6.92955
_cell_length_c     7.25784
_cell_angle_alpha  105.36529
_cell_angle_beta   90.00000
_cell_angle_gamma  115.62990
_cell_volume       259.83191
_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
  Y1 Y 0.29863 0.59725 0.63889 1.00000
  Y2 Y 0.30556 0.61112 0.16662 1.00000
  Y3 Y 0.00000 0.00000 0.50000 1.00000
  Y4 Y 0.69444 0.38888 0.83338 1.00000
  Y5 Y 0.70137 0.40275 0.36111 1.00000
  Pt1 Pt 0.75203 0.00000 0.00000 1.00000
  Pt2 Pt 0.24797 0.00000 0.00000 1.00000
  O1 O 0.99978 0.99957 0.18292 1.00000
  O2 O 0.09716 0.66402 0.91372 1.00000
  O3 O 0.56687 0.66402 0.91372 1.00000
  O4 O 0.09766 0.69730 0.42736 1.00000
  O5 O 0.59963 0.69730 0.42736 1.00000
  O6 O 0.49980 0.99959 0.81195 1.00000
  O7 O 0.50020 0.00041 0.18805 1.00000
  O8 O 0.90234 0.30270 0.57264 1.00000
  O9 O 0.40037 0.30270 0.57264 1.00000
  O10 O 0.90284 0.33598 0.08628 1.00000
  O11 O 0.43313 0.33598 0.08628 1.00000
  O12 O 0.00022 0.00043 0.81708 1.00000
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