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P2H5Pt2

Alexandria ALEX

Alex-ID: agm007133852 · 空间群: P1 (#1)

基础信息

化学式
P2H5Pt2
Alex-ID
agm007133852
元素数
3
位点数
18
空间群
P1 (#1)
晶系
triclinic
体积
236.54
ų
晶胞参数 a
6.2325
Å
晶胞参数 b
6.4859
Å
晶胞参数 c
7.5309
Å
α 角
87.56
°
β 角
112.84
°
γ 角
120.70
°

组成

元素组成(原子分数)
组成信息
化学式
P2H5Pt2
P
4.00 · 22.2%
H
10.00 · 55.6%
Pt
4.00 · 22.2%

能量与稳定性

凸包上方能量
0.1829
eV/atom
形成能
-0.0825
eV/atom
校正后总能量
-79.8745
eV
原始总能量
-79.8745
eV

电子结构

间接带隙
0.4278
eV
直接带隙
0.4278
eV
费米能级态密度
0.0125
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_1511_spg1

分解产物

H3Pt P2H4Pt P2Pt

计算时间

2024-01-27 21:11:42.321379

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: agm007133852).

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 agm007133852
data_agm007133852
_cell_length_a     6.23251
_cell_length_b     6.48588
_cell_length_c     7.53091
_cell_angle_alpha  87.56120
_cell_angle_beta   112.84482
_cell_angle_gamma  120.69550
_cell_volume       236.54018
_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 0.65899 0.45453 0.58891 1.00000
  P2 P 0.46291 0.66705 0.51039 1.00000
  P3 P 0.32259 0.00196 0.03756 1.00000
  P4 P 0.66522 0.02729 0.00378 1.00000
  H1 H 0.55267 0.77424 0.95310 1.00000
  H2 H 0.08971 0.81431 0.65323 1.00000
  H3 H 0.85770 0.08014 0.20187 1.00000
  H4 H 0.47346 0.25026 0.13358 1.00000
  H5 H 0.90795 0.76604 0.11397 1.00000
  H6 H 0.08891 0.19052 0.91823 1.00000
  H7 H 0.16244 0.45549 0.76750 1.00000
  H8 H 0.89578 0.55408 0.30439 1.00000
  H9 H 0.29816 0.99798 0.39534 1.00000
  H10 H 0.04163 0.51013 0.05682 1.00000
  Pt1 Pt 0.92841 0.88824 0.74871 1.00000
  Pt2 Pt 0.05152 0.53830 0.54685 1.00000
  Pt3 Pt 0.17155 0.75135 0.24072 1.00000
  Pt4 Pt 0.87040 0.27809 0.82506 1.00000
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