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Mg(H2Pt)2

Alexandria ALEX

Alex-ID: agm007293546 · 空间群: P2_1 (#4)

基础信息

化学式
Mg(H2Pt)2
Alex-ID
agm007293546
元素数
3
位点数
14
空间群
P2_1 (#4)
晶系
monoclinic
体积
136.88
ų
晶胞参数 a
8.2523
Å
晶胞参数 b
3.8512
Å
晶胞参数 c
4.3081
Å
α 角
91.38
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Mg(H2Pt)2
Mg
2.00 · 14.3%
H
8.00 · 57.1%
Pt
4.00 · 28.6%

能量与稳定性

凸包上方能量
0.0950
eV/atom
形成能
-0.2447
eV/atom
校正后总能量
-56.8848
eV
原始总能量
-56.8848
eV

电子结构

间接带隙
0.3698
eV
直接带隙
0.5350
eV
费米能级态密度
-0.0040
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C4_4830_spg64

分解产物

MgH6Pt H3Pt MgPt3

计算时间

2024-02-09 07:06:27

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: agm007293546).

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 agm007293546
data_agm007293546
_cell_length_a     8.25232
_cell_length_b     3.85119
_cell_length_c     4.30808
_cell_angle_alpha  91.37769
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       136.87664
_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 0.24080 0.78498 0.74068 1.00000
  Mg2 Mg 0.74080 0.21502 0.25932 1.00000
  H1 H 0.87568 0.79405 0.53451 1.00000
  H2 H 0.58440 0.65930 0.51716 1.00000
  H3 H 0.08440 0.34070 0.48284 1.00000
  H4 H 0.37568 0.20595 0.46549 1.00000
  H5 H 0.23310 0.81395 0.21972 1.00000
  H6 H 0.73310 0.18605 0.78028 1.00000
  H7 H 0.09892 0.35025 0.98921 1.00000
  H8 H 0.59892 0.64975 0.01080 1.00000
  Pt1 Pt 0.51508 0.34371 0.75956 1.00000
  Pt2 Pt 0.01508 0.65629 0.24044 1.00000
  Pt3 Pt 0.95165 0.14217 0.75384 1.00000
  Pt4 Pt 0.45165 0.85783 0.24616 1.00000
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