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H4Pt

Alexandria ALEX

Alex-ID: agm074344682 · 空间群: C222 (#21)

基础信息

化学式
H4Pt
Alex-ID
agm074344682
元素数
2
位点数
15
空间群
C222 (#21)
晶系
orthorhombic
体积
146.54
ų
晶胞参数 a
4.5417
Å
晶胞参数 b
4.5417
Å
晶胞参数 c
8.2007
Å
α 角
90.35
°
β 角
89.65
°
γ 角
60.04
°

组成

元素组成(原子分数)
组成信息
化学式
H4Pt
H
12.00 · 80.0%
Pt
3.00 · 20.0%

能量与稳定性

凸包上方能量
0.1439
eV/atom
形成能
0.0804
eV/atom
校正后总能量
-55.9346
eV
原始总能量
-55.9346
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.1822
eV
费米能级态密度
1.9596
总磁矩
0.0000
μB

其他信息

原型 ID

AB4_2334_spg180

分解产物

H10Pt H3Pt

计算时间

2025-05-28 01:34:32

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: agm074344682).

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 agm074344682
data_agm074344682
_cell_length_a     4.54175
_cell_length_b     4.54175
_cell_length_c     8.20072
_cell_angle_alpha  90.35116
_cell_angle_beta   89.64884
_cell_angle_gamma  60.03653
_cell_volume       146.53996
_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
  H1 H 0.24295 0.72538 0.99717 1.00000
  H2 H 0.71842 0.12754 0.32450 1.00000
  H3 H 0.84028 0.25945 0.67842 1.00000
  H4 H 0.12754 0.71842 0.67550 1.00000
  H5 H 0.25945 0.84028 0.32158 1.00000
  H6 H 0.72538 0.24295 0.00283 1.00000
  H7 H 0.59340 0.97801 0.82813 1.00000
  H8 H 0.99641 0.37859 0.17203 1.00000
  H9 H 0.38746 0.59832 0.49974 1.00000
  H10 H 0.37859 0.99641 0.82797 1.00000
  H11 H 0.59832 0.38746 0.50026 1.00000
  H12 H 0.97801 0.59340 0.17187 1.00000
  Pt1 Pt 0.98553 0.98786 0.83661 1.00000
  Pt2 Pt 0.98786 0.98553 0.16339 1.00000
  Pt3 Pt 0.98998 0.98998 0.50000 1.00000
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