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MgAlH6Pt

Alexandria ALEX

Alex-ID: agm007663333 · 空间群: C2 (#5)

基础信息

化学式
MgAlH6Pt
Alex-ID
agm007663333
元素数
4
位点数
9
空间群
C2 (#5)
晶系
monoclinic
体积
88.68
ų
晶胞参数 a
4.3376
Å
晶胞参数 b
4.3376
Å
晶胞参数 c
5.7289
Å
α 角
70.13
°
β 角
70.13
°
γ 角
102.08
°

组成

元素组成(原子分数)
组成信息
化学式
MgAlH6Pt
Mg
1.00 · 11.1%
Al
1.00 · 11.1%
H
6.00 · 66.7%
Pt
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.2072
eV/atom
形成能
-0.1528
eV/atom
校正后总能量
-32.2421
eV
原始总能量
-32.2421
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
0.4247
总磁矩
0.0000
μB

其他信息

原型 ID

ABCD6_735_spg1

分解产物

MgH6 AlPt

计算时间

2024-02-10 16:55:13

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: agm007663333).

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 agm007663333
data_agm007663333
_cell_length_a     4.33764
_cell_length_b     4.33764
_cell_length_c     5.72894
_cell_angle_alpha  70.13148
_cell_angle_beta   70.13148
_cell_angle_gamma  102.08029
_cell_volume       88.67998
_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 0.15805 0.84195 0.50000 1.00000
  Al1 Al 0.26338 0.73662 0.00000 1.00000
  H1 H 0.39410 0.41812 0.25796 1.00000
  H2 H 0.93474 0.27187 0.77142 1.00000
  H3 H 0.33386 0.04772 0.70674 1.00000
  H4 H 0.58188 0.60590 0.74204 1.00000
  H5 H 0.72813 0.06526 0.22858 1.00000
  H6 H 0.95228 0.66614 0.29326 1.00000
  Pt1 Pt 0.65139 0.34861 0.00000 1.00000
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