H8PtO6

Alexandria ALEX

Alex-ID: agm005285769 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

H8PtO6

Alex-ID

agm005285769

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

230.02

Å³

晶胞参数 a

5.5854

晶胞参数 b

5.6104

晶胞参数 c

7.4447

α 角

87.78

β 角

85.89

γ 角

81.46

组成

元素组成（原子分数）

组成信息

化学式

H8PtO6

16.00 · 53.3%

2.00 · 6.7%

12.00 · 40.0%

能量与稳定性

凸包上方能量

0.0471

eV/atom

形成能

-1.2412

eV/atom

校正后总能量

-160.7461

原始总能量

-152.3186

电子结构

间接带隙

1.9866

直接带隙

2.0503

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

AB6C8_318_spg1

分解产物

PtO2 H2O

计算时间

2023-05-14 02:48:02.926494

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: agm005285769).

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 agm005285769
data_agm005285769
_cell_length_a     5.58544
_cell_length_b     5.61042
_cell_length_c     7.44475
_cell_angle_alpha  87.78362
_cell_angle_beta   85.89245
_cell_angle_gamma  81.45978
_cell_volume       230.02097
_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
  H1 H 0.72266 0.12777 0.74485 1.00000
  H2 H 0.41866 0.21277 0.88061 1.00000
  H3 H 0.08795 0.37341 0.67523 1.00000
  H4 H 0.40178 0.10207 0.16459 1.00000
  H5 H 0.51477 0.81974 0.16995 1.00000
  H6 H 0.14806 0.45230 0.33621 1.00000
  H7 H 0.86542 0.59402 0.34975 1.00000
  H8 H 0.62486 0.76086 0.91368 1.00000
  H9 H 0.46124 0.44524 0.48675 1.00000
  H10 H 0.46020 0.45487 0.99594 1.00000
  H11 H 0.74501 0.59298 0.60546 1.00000
  H12 H 0.12415 0.82369 0.80184 1.00000
  H13 H 0.19305 0.72139 0.54050 1.00000
  H14 H 0.85116 0.13916 0.22672 1.00000
  H15 H 0.97085 0.01086 0.02206 1.00000
  H16 H 0.94804 0.02673 0.47184 1.00000
  Pt1 Pt 0.49917 0.99873 0.50000 1.00000
  Pt2 Pt 0.98854 0.48223 0.00185 1.00000
  O1 O 0.57803 0.04310 0.75613 1.00000
  O2 O 0.93166 0.40531 0.74930 1.00000
  O3 O 0.40826 0.95219 0.24214 1.00000
  O4 O 0.02494 0.56654 0.26583 1.00000
  O5 O 0.63859 0.64037 0.01583 1.00000
  O6 O 0.32606 0.34484 0.48831 1.00000
  O7 O 0.34838 0.32243 0.99115 1.00000
  O8 O 0.66068 0.64903 0.49370 1.00000
  O9 O 0.10661 0.79709 0.93643 1.00000
  O10 O 0.17816 0.88476 0.58573 1.00000
  O11 O 0.86669 0.16413 0.08130 1.00000
  O12 O 0.80788 0.12418 0.41223 1.00000

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