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Mn2Co(H3Pt)2

Alexandria ALEX

Alex-ID: agm006567192 · 空间群: C2/m (#12)

基础信息

化学式
Mn2Co(H3Pt)2
Alex-ID
agm006567192
元素数
4
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
90.21
ų
晶胞参数 a
5.2869
Å
晶胞参数 b
5.2869
Å
晶胞参数 c
6.6056
Å
α 角
47.66
°
β 角
47.66
°
γ 角
45.71
°

组成

元素组成(原子分数)
组成信息
化学式
Mn2Co(H3Pt)2
Mn
2.00 · 18.2%
Co
1.00 · 9.1%
H
6.00 · 54.5%
Pt
2.00 · 18.2%

能量与稳定性

凸包上方能量
0.1021
eV/atom
形成能
-0.0364
eV/atom
校正后总能量
-57.4776
eV
原始总能量
-57.4776
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0079
eV
费米能级态密度
2.4900
总磁矩
8.4458
μB

其他信息

原型 ID

AB2C2D6_1207_spg12

分解产物

MnCo3H4 MnH2 MnPt H10Pt

计算时间

2024-03-04 00:18:33.095468

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: agm006567192).

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 agm006567192
data_agm006567192
_cell_length_a     5.28689
_cell_length_b     5.28689
_cell_length_c     6.60561
_cell_angle_alpha  47.66348
_cell_angle_beta   47.66348
_cell_angle_gamma  45.71386
_cell_volume       90.20973
_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 0.70536 0.70536 0.36853 1.00000
  Mn2 Mn 0.29464 0.29464 0.63147 1.00000
  Co1 Co 0.50000 0.50000 0.00000 1.00000
  H1 H 0.74732 0.74732 0.75470 1.00000
  H2 H 0.66331 0.17572 0.27133 1.00000
  H3 H 0.82428 0.33669 0.72867 1.00000
  H4 H 0.33669 0.82428 0.72867 1.00000
  H5 H 0.17572 0.66331 0.27133 1.00000
  H6 H 0.25268 0.25268 0.24530 1.00000
  Pt1 Pt 0.90020 0.90020 0.80059 1.00000
  Pt2 Pt 0.09980 0.09980 0.19941 1.00000
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