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Mn4AlZn10

Alexandria ALEX

Alex-ID: agm005999987 · 空间群: I4/m (#87)

Alexandria Database API

基础信息

化学式
Mn4AlZn10
Alex-ID
agm005999987
元素数
3
位点数
15
空间群
I4/m (#87)
晶系
tetragonal
体积
240.74
ų
晶胞参数 a
9.0484
Å
晶胞参数 b
6.8611
Å
晶胞参数 c
6.8611
Å
α 角
64.23
°
β 角
48.75
°
γ 角
48.75
°

组成

元素组成（原子分数）
组成信息
化学式
Mn4AlZn10
Mn
4.00 · 26.7%
Al
1.00 · 6.7%
Zn
10.00 · 66.7%

能量与稳定性

凸包上方能量
0.3102
eV/atom
形成能
0.2546
eV/atom
校正后总能量
-49.3871
eV
原始总能量
-49.3871
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
8.5789
总磁矩
12.3455
μB

其他信息

原型 ID

AB4C10_61_spg87

分解产物

Mn24Al5 Mn2Al Zn

计算时间

2023-08-08 03:41:38.873720

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: agm005999987).

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 agm005999987
data_agm005999987
_cell_length_a     9.04838
_cell_length_b     6.86108
_cell_length_c     6.86108
_cell_angle_alpha  64.22697
_cell_angle_beta   48.74590
_cell_angle_gamma  48.74593
_cell_volume       240.74192
_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 0.33489 0.72369 0.60653 1.00000
  Mn2 Mn 0.94142 0.39347 0.72369 1.00000
  Mn3 Mn 0.05858 0.60653 0.27631 1.00000
  Mn4 Mn 0.66511 0.27631 0.39347 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Zn1 Zn 0.25000 0.50000 0.50000 1.00000
  Zn2 Zn 0.51094 0.34749 0.91631 1.00000
  Zn3 Zn 0.14156 0.08369 0.34749 1.00000
  Zn4 Zn 0.57275 0.91631 0.65251 1.00000
  Zn5 Zn 0.77474 0.65251 0.08369 1.00000
  Zn6 Zn 0.48906 0.65251 0.08369 1.00000
  Zn7 Zn 0.75000 0.50000 0.50000 1.00000
  Zn8 Zn 0.22526 0.34749 0.91631 1.00000
  Zn9 Zn 0.42725 0.08369 0.34749 1.00000
  Zn10 Zn 0.85844 0.91631 0.65251 1.00000
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