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Pr3SmMg3

Alexandria ALEX

Alex-ID: agm003545709 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pr3SmMg3
Alex-ID
agm003545709
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
440.28
ų
晶胞参数 a
6.5823
Å
晶胞参数 b
6.5823
Å
晶胞参数 c
10.8891
Å
α 角
90.45
°
β 角
90.45
°
γ 角
111.04
°

组成

元素组成（原子分数）
组成信息
化学式
Pr3SmMg3
Pr
6.00 · 42.9%
Sm
2.00 · 14.3%
Mg
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1683
eV/atom
形成能
0.0714
eV/atom
校正后总能量
-46.7191
eV
原始总能量
-46.7191
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0045
eV
费米能级态密度
18.2238
总磁矩
1.6632
μB

其他信息

原型 ID

AB3C3_343_spg12

分解产物

Pr2SmMg3 Pr

计算时间

2022-04-03 03:16:48.076619

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: agm003545709).

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 agm003545709
data_agm003545709
_cell_length_a     6.58232
_cell_length_b     6.58232
_cell_length_c     10.88907
_cell_angle_alpha  90.44816
_cell_angle_beta   90.44816
_cell_angle_gamma  111.04350
_cell_volume       440.28324
_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
  Pr1 Pr 0.51648 0.51648 0.33106 1.00000
  Pr2 Pr 0.17372 0.82628 0.50000 1.00000
  Pr3 Pr 0.82628 0.17372 0.50000 1.00000
  Pr4 Pr 0.22605 0.77395 0.00000 1.00000
  Pr5 Pr 0.77395 0.22605 0.00000 1.00000
  Pr6 Pr 0.48352 0.48352 0.66894 1.00000
  Sm1 Sm 0.71170 0.71170 0.99557 1.00000
  Sm2 Sm 0.28830 0.28830 0.00443 1.00000
  Mg1 Mg 0.00082 0.00082 0.23985 1.00000
  Mg2 Mg 0.99190 0.49970 0.75079 1.00000
  Mg3 Mg 0.49970 0.99190 0.75079 1.00000
  Mg4 Mg 0.00810 0.50030 0.24921 1.00000
  Mg5 Mg 0.50030 0.00810 0.24921 1.00000
  Mg6 Mg 0.99918 0.99918 0.76015 1.00000
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