导航

HEAS Data Platform · 材料科学计算数据库

MnAl2CoH6

Alexandria ALEX

Alex-ID: agm007704202 · 空间群: C2/c (#15)

基础信息

化学式
MnAl2CoH6
Alex-ID
agm007704202
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
152.30
ų
晶胞参数 a
6.4958
Å
晶胞参数 b
6.4958
Å
晶胞参数 c
4.1984
Å
α 角
75.79
°
β 角
75.79
°
γ 角
108.62
°

组成

元素组成(原子分数)
组成信息
化学式
MnAl2CoH6
Mn
2.00 · 10.0%
Al
4.00 · 20.0%
Co
2.00 · 10.0%
H
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.1066
eV/atom
形成能
-0.1236
eV/atom
校正后总能量
-88.9182
eV
原始总能量
-88.9182
eV

电子结构

间接带隙
0.0386
eV
直接带隙
0.3905
eV
费米能级态密度
4.1422
总磁矩
0.0011
μB

其他信息

原型 ID

ABC2D6_1214_spg15

分解产物

MnH2 AlCoH6 MnAl2H7 AlCo

计算时间

2024-02-08 01:41:49

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: agm007704202).

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 agm007704202
data_agm007704202
_cell_length_a     6.49579
_cell_length_b     6.49579
_cell_length_c     4.19838
_cell_angle_alpha  75.79209
_cell_angle_beta   75.79209
_cell_angle_gamma  108.61947
_cell_volume       152.30003
_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 0.09875 0.90125 0.75000 1.00000
  Mn2 Mn 0.90125 0.09875 0.25000 1.00000
  Al1 Al 0.90044 0.69624 0.39781 1.00000
  Al2 Al 0.30376 0.09956 0.10219 1.00000
  Al3 Al 0.09956 0.30376 0.60219 1.00000
  Al4 Al 0.69624 0.90044 0.89781 1.00000
  Co1 Co 0.71262 0.28738 0.75000 1.00000
  Co2 Co 0.28738 0.71262 0.25000 1.00000
  H1 H 0.68078 0.13904 0.48742 1.00000
  H2 H 0.86096 0.31922 0.01258 1.00000
  H3 H 0.31922 0.86096 0.51258 1.00000
  H4 H 0.13904 0.68078 0.98742 1.00000
  H5 H 0.68352 0.84558 0.42141 1.00000
  H6 H 0.15442 0.31648 0.07859 1.00000
  H7 H 0.31648 0.15442 0.57859 1.00000
  H8 H 0.84558 0.68352 0.92141 1.00000
  H9 H 0.43787 0.64829 0.98092 1.00000
  H10 H 0.35171 0.56213 0.51908 1.00000
  H11 H 0.56213 0.35171 0.01908 1.00000
  H12 H 0.64829 0.43787 0.48092 1.00000
获取直接链接