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AlGa(H4Pt)2

Alexandria ALEX

Alex-ID: agm007750002 · 空间群: P1 (#1)

基础信息

化学式
AlGa(H4Pt)2
Alex-ID
agm007750002
元素数
4
位点数
12
空间群
P1 (#1)
晶系
triclinic
体积
139.78
ų
晶胞参数 a
4.4791
Å
晶胞参数 b
5.1728
Å
晶胞参数 c
7.8922
Å
α 角
98.86
°
β 角
119.81
°
γ 角
108.16
°

组成

元素组成(原子分数)
组成信息
化学式
AlGa(H4Pt)2
Al
1.00 · 8.3%
Ga
1.00 · 8.3%
H
8.00 · 66.7%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.1338
eV/atom
形成能
-0.1457
eV/atom
校正后总能量
-46.6174
eV
原始总能量
-46.6174
eV

电子结构

间接带隙
0.5767
eV
直接带隙
1.2238
eV
费米能级态密度
-0.0150
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D8_1920_spg1

分解产物

AlPt H2 GaPt

计算时间

2024-02-08 23:56:31

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: agm007750002).

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 agm007750002
data_agm007750002
_cell_length_a     4.47905
_cell_length_b     5.17283
_cell_length_c     7.89217
_cell_angle_alpha  98.86082
_cell_angle_beta   119.80779
_cell_angle_gamma  108.15563
_cell_volume       139.78219
_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
  Al1 Al 0.82467 0.01908 0.99236 1.00000
  Ga1 Ga 0.74027 0.65805 0.51012 1.00000
  H1 H 0.33861 0.06393 0.29910 1.00000
  H2 H 0.03026 0.30940 0.41599 1.00000
  H3 H 0.25752 0.92342 0.58366 1.00000
  H4 H 0.39073 0.45507 0.17751 1.00000
  H5 H 0.56459 0.44633 0.73121 1.00000
  H6 H 0.57348 0.88895 0.13838 1.00000
  H7 H 0.71367 0.32916 0.05362 1.00000
  H8 H 0.17107 0.56140 0.76929 1.00000
  Pt1 Pt 0.53848 0.19889 0.18791 1.00000
  Pt2 Pt 0.35665 0.64631 0.64086 1.00000
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