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Mg2H3Pt

Alexandria ALEX

Alex-ID: agm007376500 · 空间群: Immm (#71)

基础信息

化学式
Mg2H3Pt
Alex-ID
agm007376500
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
149.71
ų
晶胞参数 a
6.8428
Å
晶胞参数 b
6.8428
Å
晶胞参数 c
6.8428
Å
α 角
144.18
°
β 角
125.95
°
γ 角
66.55
°

组成

元素组成(原子分数)
组成信息
化学式
Mg2H3Pt
Mg
4.00 · 33.3%
H
6.00 · 50.0%
Pt
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.2152
eV/atom
形成能
-0.2307
eV/atom
校正后总能量
-40.7616
eV
原始总能量
-40.7616
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0187
eV
费米能级态密度
2.4936
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C3_142_spg12

分解产物

Mg4(HPt)3 Mg2H4Pt MgH2

计算时间

2024-03-15 16:51:43.147241

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: agm007376500).

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 agm007376500
data_agm007376500
_cell_length_a     6.84282
_cell_length_b     6.84282
_cell_length_c     6.84282
_cell_angle_alpha  144.18042
_cell_angle_beta   125.95453
_cell_angle_gamma  66.54636
_cell_volume       149.71388
_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 0.25405 0.50000 0.75405 1.00000
  Mg2 Mg 0.74595 0.50000 0.24595 1.00000
  Mg3 Mg 0.28215 0.78215 0.50000 1.00000
  Mg4 Mg 0.71785 0.21785 0.50000 1.00000
  H1 H 0.05269 0.22835 0.82435 1.00000
  H2 H 0.18663 0.00000 0.18663 1.00000
  H3 H 0.59600 0.77165 0.82435 1.00000
  H4 H 0.40400 0.22835 0.17565 1.00000
  H5 H 0.81337 0.00000 0.81337 1.00000
  H6 H 0.94731 0.77165 0.17565 1.00000
  Pt1 Pt 0.87778 0.87778 0.00000 1.00000
  Pt2 Pt 0.12222 0.12222 0.00000 1.00000
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