Mg3(HPt3)2

Alexandria ALEX

Alex-ID: agm006359587 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Mg3(HPt3)2

Alex-ID

agm006359587

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

156.07

Å³

晶胞参数 a

3.9120

晶胞参数 b

3.9660

晶胞参数 c

10.2381

α 角

79.30

β 角

89.48

γ 角

89.98

组成

元素组成（原子分数）

组成信息

化学式

Mg3(HPt3)2

3.00 · 27.3%

2.00 · 18.2%

6.00 · 54.5%

能量与稳定性

凸包上方能量

0.0723

eV/atom

形成能

-0.4923

eV/atom

校正后总能量

-53.2072

原始总能量

-53.2072

电子结构

间接带隙

0.0000

直接带隙

0.0033

费米能级态密度

5.1932

总磁矩

0.0000

μB

其他信息

原型 ID

A2B3C6_7_spg139

分解产物

MgH6Pt MgPt2 MgPt3

计算时间

2024-02-23 23:26:52

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: agm006359587).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006359587
data_agm006359587
_cell_length_a     3.91198
_cell_length_b     3.96595
_cell_length_c     10.23814
_cell_angle_alpha  79.30188
_cell_angle_beta   89.48084
_cell_angle_gamma  89.98485
_cell_volume       156.07451
_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 0.50000 0.00000 0.00000 1.00000
  Mg2 Mg 0.50956 0.80065 0.38904 1.00000
  Mg3 Mg 0.49044 0.19935 0.61096 1.00000
  H1 H 0.86794 0.57943 0.11066 1.00000
  H2 H 0.13206 0.42057 0.88934 1.00000
  Pt1 Pt 0.98792 0.10105 0.80219 1.00000
  Pt2 Pt 0.49783 0.60785 0.80845 1.00000
  Pt3 Pt 0.01208 0.89895 0.19781 1.00000
  Pt4 Pt 0.50217 0.39215 0.19155 1.00000
  Pt5 Pt 0.98695 0.70529 0.59749 1.00000
  Pt6 Pt 0.01305 0.29471 0.40251 1.00000

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