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Ac5SmMg6

Alexandria ALEX

Alex-ID: agm006114291 · 空间群: Cmmm (#65)

基础信息

化学式
Ac5SmMg6
Alex-ID
agm006114291
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
405.23
ų
晶胞参数 a
5.7561
Å
晶胞参数 b
8.1464
Å
晶胞参数 c
9.1149
Å
α 角
90.00
°
β 角
71.46
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
Ac5SmMg6
Ac
5.00 · 41.7%
Mg
6.00 · 50.0%
Sm
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0151
eV/atom
形成能
-0.0768
eV/atom
校正后总能量
-35.7546
eV
原始总能量
-35.7546
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
13.2824
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

SmMg Ac AcMg2

计算时间

2023-09-17 17:43:42.735498

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: agm006114291).

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 agm006114291
data_agm006114291
_cell_length_a     5.75606
_cell_length_b     8.14641
_cell_length_c     9.11494
_cell_angle_alpha  89.99834
_cell_angle_beta   71.45934
_cell_angle_gamma  89.99230
_cell_volume       405.22717
_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
  Ac1 Ac 0.66919 0.50000 0.66229 1.00000
  Ac2 Ac 0.33331 1.00000 0.33301 1.00000
  Ac3 Ac 0.00000 0.50000 0.00000 1.00000
  Ac4 Ac 0.66669 0.00000 0.66699 1.00000
  Ac5 Ac 0.33081 0.50000 0.33771 1.00000
  Mg1 Mg 0.83795 0.75760 0.32359 1.00000
  Mg2 Mg 0.83796 0.24240 0.32359 1.00000
  Mg3 Mg 0.50000 0.23876 1.00000 1.00000
  Mg4 Mg 0.50000 0.76124 0.00000 1.00000
  Mg5 Mg 0.16204 0.75760 0.67641 1.00000
  Mg6 Mg 0.16205 0.24240 0.67641 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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