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Mg2AlH5Pt

Alexandria ALEX

Alex-ID: agm006970159 · 空间群: Cc (#9)

基础信息

化学式
Mg2AlH5Pt
Alex-ID
agm006970159
元素数
4
位点数
18
空间群
Cc (#9)
晶系
monoclinic
体积
187.54
ų
晶胞参数 a
6.3401
Å
晶胞参数 b
6.3401
Å
晶胞参数 c
9.0317
Å
α 角
89.52
°
β 角
89.52
°
γ 角
148.88
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2AlH5Pt
Mg
4.00 · 22.2%
Al
2.00 · 11.1%
H
10.00 · 55.6%
Pt
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1912
eV/atom
形成能
-0.2333
eV/atom
校正后总能量
-62.6419
eV
原始总能量
-62.6419
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.2031
eV
费米能级态密度
3.2776
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_336_spg36

分解产物

MgH6 MgH2 AlPt

计算时间

2024-01-27 18:59:39.939329

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: agm006970159).

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 agm006970159
data_agm006970159
_cell_length_a     6.34007
_cell_length_b     6.34007
_cell_length_c     9.03167
_cell_angle_alpha  89.52330
_cell_angle_beta   89.52330
_cell_angle_gamma  148.87943
_cell_volume       187.54446
_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
  Mg1 Mg 0.78052 0.10579 0.10794 1.00000
  Mg2 Mg 0.98787 0.88514 0.30005 1.00000
  Mg3 Mg 0.10579 0.78052 0.60794 1.00000
  Mg4 Mg 0.88514 0.98787 0.80005 1.00000
  Al1 Al 0.82455 0.16357 0.43734 1.00000
  Al2 Al 0.16357 0.82455 0.93734 1.00000
  H1 H 0.19966 0.68171 0.08208 1.00000
  H2 H 0.58456 0.31505 0.17447 1.00000
  H3 H 0.37854 0.51047 0.19717 1.00000
  H4 H 0.11397 0.69194 0.38743 1.00000
  H5 H 0.50273 0.36260 0.43129 1.00000
  H6 H 0.68171 0.19966 0.58208 1.00000
  H7 H 0.31505 0.58456 0.67447 1.00000
  H8 H 0.51047 0.37854 0.69717 1.00000
  H9 H 0.69194 0.11397 0.88743 1.00000
  H10 H 0.36260 0.50273 0.93129 1.00000
  Pt1 Pt 0.48475 0.42409 0.05837 1.00000
  Pt2 Pt 0.42409 0.48475 0.55837 1.00000
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