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MgMn2HPt6

Alexandria ALEX

Alex-ID: agm007639299 · 空间群: P1 (#1)

基础信息

化学式
MgMn2HPt6
Alex-ID
agm007639299
元素数
4
位点数
10
空间群
P1 (#1)
晶系
triclinic
体积
151.52
ų
晶胞参数 a
4.8596
Å
晶胞参数 b
4.8438
Å
晶胞参数 c
7.3410
Å
α 角
109.97
°
β 角
83.93
°
γ 角
111.08
°

组成

元素组成(原子分数)
组成信息
化学式
MgMn2HPt6
Mg
1.00 · 10.0%
Mn
2.00 · 20.0%
H
1.00 · 10.0%
Pt
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.1483
eV/atom
形成能
-0.2691
eV/atom
校正后总能量
-62.3924
eV
原始总能量
-62.3924
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0081
eV
费米能级态密度
6.3494
总磁矩
8.6944
μB

其他信息

原型 ID

ABC2D6_1285_spg2

分解产物

MgMnPt2 MnPt2 MgH6Pt MgMnPt6

计算时间

2024-03-16 10:07:29.974550

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: agm007639299).

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 agm007639299
data_agm007639299
_cell_length_a     4.85956
_cell_length_b     4.84383
_cell_length_c     7.34100
_cell_angle_alpha  109.96538
_cell_angle_beta   83.92838
_cell_angle_gamma  111.08095
_cell_volume       151.51507
_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 0.03783 0.52193 0.54549 1.00000
  Mn1 Mn 0.53609 0.83443 0.16466 1.00000
  Mn2 Mn 0.52415 0.20824 0.93389 1.00000
  H1 H 0.71863 0.80888 0.57765 1.00000
  Pt1 Pt 0.03213 0.31907 0.13969 1.00000
  Pt2 Pt 0.53820 0.42994 0.34240 1.00000
  Pt3 Pt 0.04575 0.93182 0.34890 1.00000
  Pt4 Pt 0.02067 0.11595 0.74110 1.00000
  Pt5 Pt 0.51899 0.60810 0.75232 1.00000
  Pt6 Pt 0.02757 0.72164 0.95388 1.00000
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