导航

HEAS Data Platform · 材料科学计算数据库

Mn2H6Pt

Alexandria ALEX

Alex-ID: agm007295322 · 空间群: P2_1/c (#14)

基础信息

化学式
Mn2H6Pt
Alex-ID
agm007295322
元素数
3
位点数
18
空间群
P2_1/c (#14)
晶系
monoclinic
体积
144.32
ų
晶胞参数 a
5.0593
Å
晶胞参数 b
5.0082
Å
晶胞参数 c
7.1867
Å
α 角
52.42
°
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
Mn2H6Pt
Mn
4.00 · 22.2%
H
12.00 · 66.7%
Pt
2.00 · 11.1%

能量与稳定性

凸包上方能量
0.1448
eV/atom
形成能
0.0383
eV/atom
校正后总能量
-87.0411
eV
原始总能量
-87.0411
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0018
eV
费米能级态密度
4.4699
总磁矩
14.2152
μB

其他信息

原型 ID

AB2C6_404_spg1

分解产物

H10Pt MnH2 MnPt

计算时间

2024-03-15 22:09:15.329018

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: agm007295322).

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 agm007295322
data_agm007295322
_cell_length_a     5.05933
_cell_length_b     5.00818
_cell_length_c     7.18665
_cell_angle_alpha  52.42413
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       144.31925
_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
  Mn1 Mn 0.53090 0.29607 0.75624 1.00000
  Mn2 Mn 0.03090 0.70393 0.74376 1.00000
  Mn3 Mn 0.96910 0.29607 0.25624 1.00000
  Mn4 Mn 0.46910 0.70393 0.24376 1.00000
  H1 H 0.07969 0.64621 0.27960 1.00000
  H2 H 0.13767 0.30852 0.02380 1.00000
  H3 H 0.15876 0.92240 0.44759 1.00000
  H4 H 0.65876 0.07760 0.05241 1.00000
  H5 H 0.63767 0.69148 0.47620 1.00000
  H6 H 0.57969 0.35379 0.22040 1.00000
  H7 H 0.92031 0.35379 0.72040 1.00000
  H8 H 0.86233 0.69148 0.97620 1.00000
  H9 H 0.84124 0.07760 0.55241 1.00000
  H10 H 0.34124 0.92240 0.94759 1.00000
  H11 H 0.36233 0.30852 0.52380 1.00000
  H12 H 0.42031 0.64621 0.77960 1.00000
  Pt1 Pt 0.50000 0.00000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
获取直接链接