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Mn3Al2Ga

Alexandria ALEX

Alex-ID: agm034335175 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Mn3Al2Ga
Alex-ID
agm034335175
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
159.74
ų
晶胞参数 a
6.1050
Å
晶胞参数 b
6.1050
Å
晶胞参数 c
7.1539
Å
α 角
90.00
°
β 角
90.00
°
γ 角
143.19
°

组成

元素组成（原子分数）
组成信息
化学式
Mn3Al2Ga
Mn
6.00 · 50.0%
Al
4.00 · 33.3%
Ga
2.00 · 16.7%

能量与稳定性

凸包上方能量
0.0168
eV/atom
形成能
-0.2193
eV/atom
校正后总能量
-78.6895
eV
原始总能量
-78.6895
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0114
eV
费米能级态密度
6.5397
总磁矩
14.7361
μB

其他信息

原型 ID

AB2C3_2512_spg10

分解产物

MnAl Mn2Al MnGa4

计算时间

2025-04-15 03:52:58

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: agm034335175).

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 agm034335175
data_agm034335175
_cell_length_a     6.10498
_cell_length_b     6.10498
_cell_length_c     7.15387
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.19492
_cell_volume       159.73669
_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 0.16683 0.83317 0.74964 1.00000
  Mn2 Mn 0.50000 0.50000 0.25119 1.00000
  Mn3 Mn 0.83317 0.16683 0.25036 1.00000
  Mn4 Mn 0.16683 0.83317 0.25036 1.00000
  Mn5 Mn 0.83317 0.16683 0.74964 1.00000
  Mn6 Mn 0.50000 0.50000 0.74881 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.66671 0.33329 0.50000 1.00000
  Al4 Al 0.33329 0.66671 0.50000 1.00000
  Ga1 Ga 0.66480 0.33520 0.00000 1.00000
  Ga2 Ga 0.33520 0.66480 0.00000 1.00000
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