Mg(Sc2Al)4

Alexandria ALEX

Alex-ID: agm097778331 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式

Mg(Sc2Al)4

Alex-ID

agm097778331

元素数

位点数

空间群

Amm2 (#38)

晶系

orthorhombic

体积

294.33

Å³

晶胞参数 a

8.2146

晶胞参数 b

4.5467

晶胞参数 c

8.8878

α 角

90.00

β 角

117.54

γ 角

90.00

组成

元素组成（原子分数）

组成信息

化学式

Mg(Sc2Al)4

1.00 · 7.7%

8.00 · 61.5%

4.00 · 30.8%

能量与稳定性

凸包上方能量

0.1835

eV/atom

形成能

-0.1478

eV/atom

校正后总能量

-69.1505

原始总能量

-69.1505

电子结构

间接带隙

0.0000

直接带隙

0.0098

费米能级态密度

17.1665

总磁矩

0.0000

μB

其他信息

原型 ID

AB4C8_849_spg1

分解产物

MgSc2Al Sc2Al

计算时间

2025-06-16 18:07:05

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: agm097778331).

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

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样式: Ball & Stick | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm097778331
data_agm097778331
_cell_length_a     8.21457
_cell_length_b     4.54667
_cell_length_c     8.88780
_cell_angle_alpha  90.00000
_cell_angle_beta   117.54126
_cell_angle_gamma  90.00000
_cell_volume       294.33259
_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
  Mg1 Mg 0.01329 0.50000 0.02593 1.00000
  Sc1 Sc 0.73935 0.00000 0.07058 1.00000
  Sc2 Sc 0.33159 0.00000 0.07074 1.00000
  Sc3 Sc 0.36510 0.00000 0.73021 1.00000
  Sc4 Sc 0.86024 0.00000 0.72070 1.00000
  Sc5 Sc 0.21378 0.50000 0.42764 1.00000
  Sc6 Sc 0.68910 0.50000 0.37855 1.00000
  Sc7 Sc 0.61752 0.50000 0.71882 1.00000
  Sc8 Sc 0.10120 0.50000 0.71866 1.00000
  Al1 Al 0.11911 0.00000 0.23805 1.00000
  Al2 Al 0.49281 0.50000 0.98575 1.00000
  Al3 Al 0.48009 0.00000 0.45732 1.00000
  Al4 Al 0.97682 0.00000 0.45706 1.00000

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