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Ac6Pr5Sm

Alexandria ALEX

Alex-ID: agm006118919 · 空间群: Immm (#71)

基础信息

化学式
Ac6Pr5Sm
Alex-ID
agm006118919
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
481.28
ų
晶胞参数 a
5.5089
Å
晶胞参数 b
10.6374
Å
晶胞参数 c
10.1646
Å
α 角
121.55
°
β 角
105.72
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ac6Pr5Sm
Pr
5.00 · 41.7%
Ac
6.00 · 50.0%
Sm
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0248
eV/atom
形成能
0.0244
eV/atom
校正后总能量
-53.0011
eV
原始总能量
-53.0011
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0034
eV
费米能级态密度
19.4042
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

PrSm4 Ac Pr

计算时间

2023-09-18 03:35:26.294909

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: agm006118919).

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 agm006118919
data_agm006118919
_cell_length_a     5.50891
_cell_length_b     10.63742
_cell_length_c     10.16464
_cell_angle_alpha  121.55055
_cell_angle_beta   105.71651
_cell_angle_gamma  89.99993
_cell_volume       481.27761
_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 0.66650 0.16654 0.33309 1.00000
  Pr2 Pr 0.33356 0.33360 0.66722 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.66644 0.66640 0.33278 1.00000
  Pr5 Pr 0.33350 0.83346 0.66691 1.00000
  Ac1 Ac 0.83383 0.58467 0.66764 1.00000
  Ac2 Ac 0.83384 0.08298 0.66766 1.00000
  Ac3 Ac 0.50000 0.75142 0.99999 1.00000
  Ac4 Ac 0.50000 0.24858 0.00001 1.00000
  Ac5 Ac 0.16616 0.91702 0.33234 1.00000
  Ac6 Ac 0.16617 0.41533 0.33236 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
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