PH6PtCI3

Alexandria ALEX

Alex-ID: agm007377767 · 空间群: P1 (#1)

Alexandria Database API

基础信息

化学式

PH6PtCI3

Alex-ID

agm007377767

元素数

位点数

空间群

P1 (#1)

晶系

triclinic

体积

519.07

Å³

晶胞参数 a

5.0561

晶胞参数 b

9.8187

晶胞参数 c

10.4796

α 角

88.11

β 角

88.26

γ 角

87.06

组成

元素组成（原子分数）

组成信息

化学式

PH6PtCI3

2.00 · 8.3%

12.00 · 50.0%

2.00 · 8.3%

6.00 · 25.0%

能量与稳定性

凸包上方能量

0.0905

eV/atom

形成能

-0.1933

eV/atom

校正后总能量

-94.2613

原始总能量

-94.2613

电子结构

间接带隙

0.2030

直接带隙

0.2206

费米能级态密度

1.4381

总磁矩

0.0000

μB

其他信息

原型 ID

ABCD3E6_46_spg1

分解产物

H6I PtI4 P2Pt I H4C

计算时间

2024-05-02 22:50:01.856543

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: agm007377767).

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

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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 agm007377767
data_agm007377767
_cell_length_a     5.05613
_cell_length_b     9.81868
_cell_length_c     10.47955
_cell_angle_alpha  88.11226
_cell_angle_beta   88.25545
_cell_angle_gamma  87.05534
_cell_volume       519.06804
_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
  P1 P 0.43147 0.01967 0.96550 1.00000
  P2 P 0.54822 0.55873 0.55473 1.00000
  H1 H 0.74385 0.85890 0.06177 1.00000
  H2 H 0.72819 0.02171 0.13817 1.00000
  H3 H 0.47298 0.90439 0.16971 1.00000
  H4 H 0.60371 0.07634 0.87076 1.00000
  H5 H 0.28170 0.92139 0.90816 1.00000
  H6 H 0.25568 0.12515 0.01198 1.00000
  H7 H 0.25862 0.50593 0.38785 1.00000
  H8 H 0.56454 0.40622 0.38101 1.00000
  H9 H 0.31589 0.36446 0.49972 1.00000
  H10 H 0.69660 0.66076 0.49047 1.00000
  H11 H 0.35668 0.62055 0.63892 1.00000
  H12 H 0.72626 0.47896 0.63081 1.00000
  Pt1 Pt 0.05545 0.00028 0.54084 1.00000
  Pt2 Pt 0.94980 0.50809 0.97511 1.00000
  C1 C 0.61301 0.94324 0.09652 1.00000
  C2 C 0.40652 0.44827 0.44502 1.00000
  I1 I 0.55370 0.05831 0.48004 1.00000
  I2 I 0.45986 0.44664 0.92056 1.00000
  I3 I 0.95753 0.32063 0.16137 1.00000
  I4 I 0.94070 0.71891 0.80999 1.00000
  I5 I 0.08881 0.80274 0.37556 1.00000
  I6 I 0.02122 0.18233 0.72081 1.00000

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