导航

HEAS Data Platform · 材料科学计算数据库

Mg2H5Pt2

Alexandria ALEX

Alex-ID: agm007282591 · 空间群: P-1 (#2)

基础信息

化学式
Mg2H5Pt2
Alex-ID
agm007282591
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
93.00
ų
晶胞参数 a
3.3005
Å
晶胞参数 b
5.1567
Å
晶胞参数 c
6.1044
Å
α 角
111.28
°
β 角
79.22
°
γ 角
105.02
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2H5Pt2
Mg
2.00 · 22.2%
H
5.00 · 55.6%
Pt
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.1343
eV/atom
形成能
-0.3071
eV/atom
校正后总能量
-34.3283
eV
原始总能量
-34.3283
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
0.8410
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_988_spg2

分解产物

MgH6Pt MgPt

计算时间

2024-02-09 04:32:56

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: agm007282591).

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 agm007282591
data_agm007282591
_cell_length_a     3.30052
_cell_length_b     5.15669
_cell_length_c     6.10436
_cell_angle_alpha  111.28333
_cell_angle_beta   79.21670
_cell_angle_gamma  105.02315
_cell_volume       92.99949
_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 0.28733 0.26888 0.69098 1.00000
  Mg2 Mg 0.71267 0.73112 0.30902 1.00000
  H1 H 0.20613 0.51737 0.14006 1.00000
  H2 H 0.79387 0.48263 0.85994 1.00000
  H3 H 0.53717 0.87274 0.69350 1.00000
  H4 H 0.46283 0.12726 0.30650 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.00428 0.26300 0.27702 1.00000
  Pt2 Pt 0.99572 0.73700 0.72298 1.00000
获取直接链接