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Mn3AlH6

Alexandria ALEX

Alex-ID: agm007448685 · 空间群: C2/m (#12)

基础信息

化学式
Mn3AlH6
Alex-ID
agm007448685
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
69.81
ų
晶胞参数 a
5.3313
Å
晶胞参数 b
4.5550
Å
晶胞参数 c
4.5551
Å
α 角
63.19
°
β 角
52.97
°
γ 角
52.97
°

组成

元素组成(原子分数)
组成信息
化学式
Mn3AlH6
Mn
3.00 · 30.0%
Al
1.00 · 10.0%
H
6.00 · 60.0%

能量与稳定性

凸包上方能量
0.2198
eV/atom
形成能
0.0680
eV/atom
校正后总能量
-50.0128
eV
原始总能量
-50.0127
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0184
eV
费米能级态密度
3.2333
总磁矩
6.9364
μB

其他信息

原型 ID

AB3C6_7_spg12

分解产物

MnAl2H7 Mn4H3 MnH2

计算时间

2024-02-08 05:26:13

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: agm007448685).

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 agm007448685
data_agm007448685
_cell_length_a     5.33126
_cell_length_b     4.55504
_cell_length_c     4.55510
_cell_angle_alpha  63.19069
_cell_angle_beta   52.96670
_cell_angle_gamma  52.96732
_cell_volume       69.81244
_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 0.19455 0.22804 0.22803 1.00000
  Mn2 Mn 0.80545 0.77196 0.77197 1.00000
  Mn3 Mn 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.50000 1.00000
  H1 H 0.85744 0.68532 0.17454 1.00000
  H2 H 0.54856 0.23064 0.23065 1.00000
  H3 H 0.14256 0.31468 0.82546 1.00000
  H4 H 0.14254 0.82549 0.31469 1.00000
  H5 H 0.45144 0.76936 0.76935 1.00000
  H6 H 0.85746 0.17451 0.68531 1.00000
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