导航

HEAS Data Platform · 材料科学计算数据库

La3Mg9Mn2

Alexandria ALEX

Alex-ID: agm012000263 · 空间群: Immm (#71)

Alexandria Database API

基础信息

化学式
La3Mg9Mn2
Alex-ID
agm012000263
元素数
3
位点数
14
空间群
Immm (#71)
晶系
orthorhombic
体积
348.97
ų
晶胞参数 a
8.6916
Å
晶胞参数 b
8.6916
Å
晶胞参数 c
8.6916
Å
α 角
145.90
°
β 角
101.82
°
γ 角
88.11
°

组成

元素组成（原子分数）
组成信息
化学式
La3Mg9Mn2
La
3.00 · 21.4%
Mg
9.00 · 64.3%
Mn
2.00 · 14.3%

能量与稳定性

凸包上方能量
0.1634
eV/atom
形成能
0.0421
eV/atom
校正后总能量
-46.8830
eV
原始总能量
-46.8830
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0014
eV
费米能级态密度
12.7518
总磁矩
5.5141
μB

其他信息

原型 ID

A2B3C9_134_spg71

分解产物

LaMg3 Mn

计算时间

2024-06-24 11:25:54.460795

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: agm012000263).

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 agm012000263
data_agm012000263
_cell_length_a     8.69164
_cell_length_b     8.69164
_cell_length_c     8.69164
_cell_angle_alpha  145.89790
_cell_angle_beta   101.82184
_cell_angle_gamma  88.11412
_cell_volume       348.96752
_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
  La1 La 0.50000 0.50000 0.00000 1.00000
  La2 La 0.20620 0.20620 0.00000 1.00000
  La3 La 0.79380 0.79380 0.00000 1.00000
  Mg1 Mg 0.00000 0.50000 0.50000 1.00000
  Mg2 Mg 0.77500 0.13068 0.64432 1.00000
  Mg3 Mg 0.22500 0.86932 0.35568 1.00000
  Mg4 Mg 0.48637 0.13068 0.35568 1.00000
  Mg5 Mg 0.51363 0.86932 0.64432 1.00000
  Mg6 Mg 0.08886 0.36982 0.71904 1.00000
  Mg7 Mg 0.91114 0.63018 0.28096 1.00000
  Mg8 Mg 0.65078 0.36982 0.28096 1.00000
  Mg9 Mg 0.34922 0.63018 0.71904 1.00000
  Mn1 Mn 0.86530 0.00000 0.86530 1.00000
  Mn2 Mn 0.13470 0.00000 0.13470 1.00000
获取直接链接