导航

HEAS Data Platform · 材料科学计算数据库

AlH7(RuPt)2

Alexandria ALEX

Alex-ID: agm006423331 · 空间群: Imm2 (#44)

基础信息

化学式
AlH7(RuPt)2
Alex-ID
agm006423331
元素数
4
位点数
12
空间群
Imm2 (#44)
晶系
orthorhombic
体积
107.91
ų
晶胞参数 a
7.9965
Å
晶胞参数 b
7.9965
Å
晶胞参数 c
7.9965
Å
α 角
157.19
°
β 角
146.95
°
γ 角
40.54
°

组成

元素组成(原子分数)
组成信息
化学式
AlH7(RuPt)2
Al
1.00 · 8.3%
H
7.00 · 58.3%
Ru
2.00 · 16.7%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2668
eV/atom
形成能
0.0503
eV/atom
校正后总能量
-56.5479
eV
原始总能量
-56.5479
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0389
eV
费米能级态密度
3.3073
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D7_152_spg44

分解产物

Al3Pt5 H8Ru3 H10Pt AlPt2

计算时间

2024-02-28 22:05:18.396911

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: agm006423331).

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 agm006423331
data_agm006423331
_cell_length_a     7.99645
_cell_length_b     7.99645
_cell_length_c     7.99645
_cell_angle_alpha  157.18760
_cell_angle_beta   146.95324
_cell_angle_gamma  40.53536
_cell_volume       107.91444
_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 0.83416 0.00000 0.83416 1.00000
  H1 H 0.09999 0.60785 0.49215 1.00000
  H2 H 0.16340 0.20093 0.96246 1.00000
  H3 H 0.35474 0.91079 0.44395 1.00000
  H4 H 0.88430 0.39215 0.49215 1.00000
  H5 H 0.76153 0.79907 0.96246 1.00000
  H6 H 0.53317 0.08921 0.44395 1.00000
  H7 H 0.41745 0.50000 0.91745 1.00000
  Ru1 Ru 0.71504 0.60559 0.10945 1.00000
  Ru2 Ru 0.50386 0.39441 0.10945 1.00000
  Pt1 Pt 0.34221 0.72619 0.61602 1.00000
  Pt2 Pt 0.88983 0.27381 0.61602 1.00000
获取直接链接