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MoH8Pt2Au

Alexandria ALEX

Alex-ID: agm007757769 · 空间群: P-1 (#2)

基础信息

化学式
MoH8Pt2Au
Alex-ID
agm007757769
元素数
4
位点数
12
空间群
P-1 (#2)
晶系
triclinic
体积
111.60
ų
晶胞参数 a
5.0900
Å
晶胞参数 b
4.4274
Å
晶胞参数 c
6.8450
Å
α 角
122.98
°
β 角
63.08
°
γ 角
115.87
°

组成

元素组成(原子分数)
组成信息
化学式
MoH8Pt2Au
Mo
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%
Au
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.1712
eV/atom
形成能
0.0671
eV/atom
校正后总能量
-51.3975
eV
原始总能量
-51.3975
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0677
eV
费米能级态密度
2.2357
总磁矩
0.4407
μB

其他信息

原型 ID

ABC2D8_434_spg2

分解产物

H10Pt MoPt H6Au MoPt2

计算时间

2024-02-07 22:02:02

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: agm007757769).

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 agm007757769
data_agm007757769
_cell_length_a     5.09001
_cell_length_b     4.42744
_cell_length_c     6.84504
_cell_angle_alpha  122.97920
_cell_angle_beta   63.07785
_cell_angle_gamma  115.86857
_cell_volume       111.59906
_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
  Mo1 Mo 0.00000 0.50000 0.50000 1.00000
  H1 H 0.23607 0.00832 0.66703 1.00000
  H2 H 0.24233 0.64969 0.23786 1.00000
  H3 H 0.76393 0.99168 0.33297 1.00000
  H4 H 0.75677 0.51285 0.35318 1.00000
  H5 H 0.24323 0.48715 0.64682 1.00000
  H6 H 0.25674 0.16025 0.22585 1.00000
  H7 H 0.74326 0.83975 0.77415 1.00000
  H8 H 0.75767 0.35031 0.76214 1.00000
  Pt1 Pt 0.42791 0.11030 0.37418 1.00000
  Pt2 Pt 0.57209 0.88970 0.62582 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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