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LaMg11In

Alexandria ALEX

Alex-ID: agm005704364 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
LaMg11In
Alex-ID
agm005704364
元素数
3
位点数
13
空间群
C2/m (#12)
晶系
monoclinic
体积
314.78
ų
晶胞参数 a
5.9578
Å
晶胞参数 b
7.8193
Å
晶胞参数 c
7.8775
Å
α 角
81.82
°
β 角
67.78
°
γ 角
67.90
°

组成

元素组成（原子分数）
组成信息
化学式
LaMg11In
La
1.00 · 7.7%
Mg
11.00 · 84.6%
In
1.00 · 7.7%

能量与稳定性

凸包上方能量
0.0050
eV/atom
形成能
-0.0934
eV/atom
校正后总能量
-26.4524
eV
原始总能量
-26.4524
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0393
eV
费米能级态密度
4.6668
总磁矩
0.0000
μB

其他信息

原型 ID

ABC11_5_spg12

分解产物

La2Mg17 La3(MgIn)4 Mg

计算时间

2023-06-29 15:02:15.927945

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: agm005704364).

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 agm005704364
data_agm005704364
_cell_length_a     5.95782
_cell_length_b     7.81927
_cell_length_c     7.87747
_cell_angle_alpha  81.82230
_cell_angle_beta   67.78048
_cell_angle_gamma  67.90453
_cell_volume       314.77706
_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 0.00000 0.00000 0.00000 1.00000
  Mg1 Mg 0.28433 0.21352 0.21346 1.00000
  Mg2 Mg 0.71567 0.78648 0.78654 1.00000
  Mg3 Mg 0.50221 0.78648 0.21346 1.00000
  Mg4 Mg 0.49779 0.21352 0.78654 1.00000
  Mg5 Mg 0.34962 0.64734 0.64719 1.00000
  Mg6 Mg 0.65038 0.35266 0.35281 1.00000
  Mg7 Mg 0.00319 0.35266 0.64719 1.00000
  Mg8 Mg 0.99681 0.64734 0.35281 1.00000
  Mg9 Mg 0.00000 0.50000 0.00000 1.00000
  Mg10 Mg 0.50000 0.00000 0.50000 1.00000
  Mg11 Mg 0.00000 0.00000 0.50000 1.00000
  In1 In 0.50000 0.50000 0.00000 1.00000
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