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Sm3Mg3Ge2

Alexandria ALEX

Alex-ID: agm009791104 · 空间群: Cmcm (#63)

Alexandria Database API

基础信息

化学式
Sm3Mg3Ge2
Alex-ID
agm009791104
元素数
3
位点数
16
空间群
Cmcm (#63)
晶系
orthorhombic
体积
398.88
ų
晶胞参数 a
6.0235
Å
晶胞参数 b
6.0235
Å
晶胞参数 c
16.2049
Å
α 角
90.00
°
β 角
90.00
°
γ 角
137.28
°

组成

元素组成（原子分数）
组成信息
化学式
Sm3Mg3Ge2
Sm
6.00 · 37.5%
Mg
6.00 · 37.5%
Ge
4.00 · 25.0%

能量与稳定性

凸包上方能量
0.0954
eV/atom
形成能
-0.4347
eV/atom
校正后总能量
-63.3327
eV
原始总能量
-63.3327
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0142
eV
费米能级态密度
11.5121
总磁矩
1.5516
μB

其他信息

原型 ID

A2B3C3_119_spg63

分解产物

Sm4Ge3 Sm2MgGe2 SmMg3

计算时间

2024-03-29 00:09:21

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: agm009791104).

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 agm009791104
data_agm009791104
_cell_length_a     6.02350
_cell_length_b     6.02350
_cell_length_c     16.20487
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  137.27986
_cell_volume       398.87816
_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
  Sm1 Sm 0.06128 0.93872 0.89044 1.00000
  Sm2 Sm 0.93872 0.06128 0.39044 1.00000
  Sm3 Sm 0.06128 0.93872 0.60956 1.00000
  Sm4 Sm 0.93872 0.06128 0.10956 1.00000
  Sm5 Sm 0.33777 0.66223 0.75000 1.00000
  Sm6 Sm 0.66223 0.33777 0.25000 1.00000
  Mg1 Mg 0.35584 0.64416 0.96572 1.00000
  Mg2 Mg 0.64416 0.35584 0.46572 1.00000
  Mg3 Mg 0.35584 0.64416 0.53428 1.00000
  Mg4 Mg 0.64416 0.35584 0.03428 1.00000
  Mg5 Mg 0.61939 0.38061 0.75000 1.00000
  Mg6 Mg 0.38061 0.61939 0.25000 1.00000
  Ge1 Ge 0.22427 0.77573 0.38175 1.00000
  Ge2 Ge 0.77573 0.22427 0.88175 1.00000
  Ge3 Ge 0.22427 0.77573 0.11825 1.00000
  Ge4 Ge 0.77573 0.22427 0.61825 1.00000
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