导航

HEAS Data Platform · 材料科学计算数据库

In(H2Pt)2

Alexandria ALEX

Alex-ID: agm007294729 · 空间群: Cmcm (#63)

基础信息

化学式
In(H2Pt)2
Alex-ID
agm007294729
元素数
3
位点数
14
空间群
Cmcm (#63)
晶系
orthorhombic
体积
162.11
ų
晶胞参数 a
8.3803
Å
晶胞参数 b
3.3274
Å
晶胞参数 c
6.0467
Å
α 角
74.04
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
In(H2Pt)2
In
2.00 · 14.3%
H
8.00 · 57.1%
Pt
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0665
eV/atom
形成能
-0.1256
eV/atom
校正后总能量
-57.5672
eV
原始总能量
-57.5672
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1405
eV
费米能级态密度
2.0046
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_5500_spg11

分解产物

H10Pt H3Pt In2Pt3

计算时间

2024-03-05 10:55:58.640853

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: agm007294729).

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 agm007294729
data_agm007294729
_cell_length_a     8.38033
_cell_length_b     3.32739
_cell_length_c     6.04670
_cell_angle_alpha  74.03533
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       162.10713
_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 0.25000 0.19866 0.10571 1.00000
  In2 In 0.75000 0.80134 0.89429 1.00000
  H1 H 0.93802 0.60116 0.29947 1.00000
  H2 H 0.56198 0.60116 0.29947 1.00000
  H3 H 0.06198 0.39884 0.70053 1.00000
  H4 H 0.43802 0.39884 0.70053 1.00000
  H5 H 0.25000 0.92024 0.65749 1.00000
  H6 H 0.75000 0.07976 0.34251 1.00000
  H7 H 0.00000 0.00000 0.50000 1.00000
  H8 H 0.50000 0.00000 0.50000 1.00000
  Pt1 Pt 0.56204 0.14745 0.20851 1.00000
  Pt2 Pt 0.06204 0.85255 0.79149 1.00000
  Pt3 Pt 0.93796 0.14745 0.20851 1.00000
  Pt4 Pt 0.43796 0.85255 0.79149 1.00000
获取直接链接