CaH6PtO6

Alexandria ALEX

Alex-ID: agm005249673 · 空间群: P-31c (#163)

Alexandria Database API

基础信息

化学式

CaH6PtO6

Alex-ID

agm005249673

元素数

位点数

空间群

P-31c (#163)

晶系

trigonal

体积

255.44

Å³

晶胞参数 a

5.2993

晶胞参数 b

5.2993

晶胞参数 c

10.5030

α 角

90.00

β 角

90.00

γ 角

120.00

组成

元素组成（原子分数）

组成信息

化学式

CaH6PtO6

2.00 · 7.1%

12.00 · 42.9%

2.00 · 7.1%

12.00 · 42.9%

能量与稳定性

凸包上方能量

0.1103

eV/atom

形成能

-1.5000

eV/atom

校正后总能量

-156.5548

原始总能量

-148.1273

电子结构

间接带隙

1.6686

直接带隙

1.6686

费米能级态密度

0.0000

总磁矩

0.0000

μB

其他信息

原型 ID

ABC6D6_51_spg163

分解产物

Ca2Pt3O8 Ca(HO)2 H2O

计算时间

2023-05-11 07:26:28.380059

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: agm005249673).

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 agm005249673
data_agm005249673
_cell_length_a     5.29934
_cell_length_b     5.29934
_cell_length_c     10.50302
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       255.43934
_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
  Ca1 Ca 0.66667 0.33333 0.75000 1.00000
  Ca2 Ca 0.33333 0.66667 0.25000 1.00000
  H1 H 0.18676 0.43409 0.62190 1.00000
  H2 H 0.81324 0.56591 0.37810 1.00000
  H3 H 0.56591 0.75268 0.62190 1.00000
  H4 H 0.18676 0.75268 0.87810 1.00000
  H5 H 0.43409 0.24732 0.37810 1.00000
  H6 H 0.81324 0.24732 0.12190 1.00000
  H7 H 0.24732 0.81324 0.62190 1.00000
  H8 H 0.56591 0.81324 0.87810 1.00000
  H9 H 0.75268 0.18676 0.37810 1.00000
  H10 H 0.43409 0.18676 0.12190 1.00000
  H11 H 0.24732 0.43409 0.87810 1.00000
  H12 H 0.75268 0.56591 0.12190 1.00000
  Pt1 Pt 0.00000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  O1 O 0.67197 0.96597 0.61488 1.00000
  O2 O 0.32803 0.03403 0.38512 1.00000
  O3 O 0.03403 0.70600 0.61488 1.00000
  O4 O 0.67197 0.70600 0.88512 1.00000
  O5 O 0.96597 0.29400 0.38512 1.00000
  O6 O 0.32803 0.29400 0.11488 1.00000
  O7 O 0.29400 0.32803 0.61488 1.00000
  O8 O 0.03403 0.32803 0.88512 1.00000
  O9 O 0.70600 0.67197 0.38512 1.00000
  O10 O 0.96597 0.67197 0.11488 1.00000
  O11 O 0.29400 0.96597 0.88512 1.00000
  O12 O 0.70600 0.03403 0.11488 1.00000

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