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SmMgGe2

Alexandria ALEX

Alex-ID: agm005693452 · 空间群: Pnma (#62)

Alexandria Database API

基础信息

化学式
SmMgGe2
Alex-ID
agm005693452
元素数
3
位点数
16
空间群
Pnma (#62)
晶系
orthorhombic
体积
350.58
ų
晶胞参数 a
3.9397
Å
晶胞参数 b
8.1265
Å
晶胞参数 c
10.9501
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
SmMgGe2
Sm
4.00 · 25.0%
Mg
4.00 · 25.0%
Ge
8.00 · 50.0%

能量与稳定性

凸包上方能量
0.0735
eV/atom
形成能
-0.5154
eV/atom
校正后总能量
-70.4579
eV
原始总能量
-70.4579
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0555
eV
费米能级态密度
5.9014
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_469_spg62

分解产物

Sm4Mg5Ge6 Sm3Ge5 Mg2Ge

计算时间

2023-07-12 06:33:36.166394

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: agm005693452).

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 agm005693452
data_agm005693452
_cell_length_a     3.93968
_cell_length_b     8.12649
_cell_length_c     10.95013
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       350.57712
_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 0.75000 0.87798 0.14630 1.00000
  Sm2 Sm 0.25000 0.12202 0.85370 1.00000
  Sm3 Sm 0.75000 0.37798 0.35370 1.00000
  Sm4 Sm 0.25000 0.62202 0.64630 1.00000
  Mg1 Mg 0.25000 0.48742 0.10464 1.00000
  Mg2 Mg 0.25000 0.98742 0.39536 1.00000
  Mg3 Mg 0.75000 0.51258 0.89536 1.00000
  Mg4 Mg 0.75000 0.01258 0.60464 1.00000
  Ge1 Ge 0.75000 0.83281 0.80648 1.00000
  Ge2 Ge 0.25000 0.16719 0.19352 1.00000
  Ge3 Ge 0.75000 0.33281 0.69352 1.00000
  Ge4 Ge 0.25000 0.66719 0.30648 1.00000
  Ge5 Ge 0.75000 0.74714 0.45077 1.00000
  Ge6 Ge 0.25000 0.75286 0.95077 1.00000
  Ge7 Ge 0.75000 0.24714 0.04923 1.00000
  Ge8 Ge 0.25000 0.25286 0.54923 1.00000
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