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MnAlH

Alexandria ALEX

Alex-ID: agm006700631 · 空间群: Pmma (#51)

基础信息

化学式
MnAlH
Alex-ID
agm006700631
元素数
3
位点数
6
空间群
Pmma (#51)
晶系
orthorhombic
体积
60.70
ų
晶胞参数 a
4.3727
Å
晶胞参数 b
2.6929
Å
晶胞参数 c
5.1553
Å
α 角
89.78
°
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
MnAlH
Mn
2.00 · 33.3%
Al
2.00 · 33.3%
H
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.1683
eV/atom
形成能
-0.0577
eV/atom
校正后总能量
-32.6558
eV
原始总能量
-32.6558
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0075
eV
费米能级态密度
2.3483
总磁矩
4.4777
μB

其他信息

原型 ID

ABC_12750_spg12

分解产物

MnAl MnAl2H7 Mn2Al

计算时间

2024-02-25 06:02:57

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: agm006700631).

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 agm006700631
data_agm006700631
_cell_length_a     4.37273
_cell_length_b     2.69287
_cell_length_c     5.15530
_cell_angle_alpha  89.77900
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       60.70425
_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 0.25000 0.00131 0.34269 1.00000
  Mn2 Mn 0.75000 0.99869 0.65731 1.00000
  Al1 Al 0.25000 0.49761 0.76988 1.00000
  Al2 Al 0.75000 0.50239 0.23012 1.00000
  H1 H 0.75000 0.49754 0.86283 1.00000
  H2 H 0.25000 0.50246 0.13717 1.00000
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