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In(HPt)3

Alexandria ALEX

Alex-ID: agm006480072 · 空间群: P-1 (#2)

基础信息

化学式
In(HPt)3
Alex-ID
agm006480072
元素数
3
位点数
14
空间群
P-1 (#2)
晶系
triclinic
体积
173.12
ų
晶胞参数 a
5.0615
Å
晶胞参数 b
6.2298
Å
晶胞参数 c
7.6442
Å
α 角
122.84
°
β 角
72.03
°
γ 角
121.19
°

组成

元素组成(原子分数)
组成信息
化学式
In(HPt)3
In
2.00 · 14.3%
H
6.00 · 42.9%
Pt
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.0697
eV/atom
形成能
-0.1451
eV/atom
校正后总能量
-63.5370
eV
原始总能量
-63.5370
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1508
eV
费米能级态密度
3.9369
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C3_323_spg148

分解产物

In2HPt6 H3Pt In2Pt3

计算时间

2024-02-27 11:43:07.751290

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: agm006480072).

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 agm006480072
data_agm006480072
_cell_length_a     5.06150
_cell_length_b     6.22984
_cell_length_c     7.64423
_cell_angle_alpha  122.84282
_cell_angle_beta   72.03350
_cell_angle_gamma  121.18632
_cell_volume       173.11966
_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
  In1 In 0.64687 0.79014 0.73354 1.00000
  In2 In 0.35313 0.20986 0.26646 1.00000
  H1 H 0.23932 0.36760 0.93661 1.00000
  H2 H 0.13271 0.62649 0.23228 1.00000
  H3 H 0.57690 0.87157 0.34109 1.00000
  H4 H 0.42310 0.12843 0.65891 1.00000
  H5 H 0.86729 0.37351 0.76772 1.00000
  H6 H 0.76068 0.63240 0.06339 1.00000
  Pt1 Pt 0.15714 0.26191 0.69238 1.00000
  Pt2 Pt 0.24664 0.74145 0.50821 1.00000
  Pt3 Pt 0.96232 0.24475 0.10198 1.00000
  Pt4 Pt 0.03768 0.75525 0.89802 1.00000
  Pt5 Pt 0.75336 0.25855 0.49179 1.00000
  Pt6 Pt 0.84286 0.73809 0.30762 1.00000
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