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Pr6SmEr5

Alexandria ALEX

Alex-ID: agm006118936 · 空间群: Immm (#71)

基础信息

化学式
Pr6SmEr5
Alex-ID
agm006118936
元素数
3
位点数
12
空间群
Immm (#71)
晶系
orthorhombic
体积
402.20
ų
晶胞参数 a
5.1612
Å
晶胞参数 b
10.1049
Å
晶胞参数 c
9.5743
Å
α 角
121.86
°
β 角
105.65
°
γ 角
89.98
°

组成

元素组成(原子分数)
组成信息
化学式
Pr6SmEr5
Pr
6.00 · 50.0%
Sm
1.00 · 8.3%
Er
5.00 · 41.7%

能量与稳定性

凸包上方能量
0.0229
eV/atom
形成能
0.0203
eV/atom
校正后总能量
-55.9975
eV
原始总能量
-55.9975
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0010
eV
费米能级态密度
16.1837
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_50_spg71

分解产物

Pr2SmEr6 Pr(SmEr3)2 Pr

计算时间

2023-09-04 00:31:06.611124

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: agm006118936).

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 agm006118936
data_agm006118936
_cell_length_a     5.16116
_cell_length_b     10.10493
_cell_length_c     9.57429
_cell_angle_alpha  121.85604
_cell_angle_beta   105.64517
_cell_angle_gamma  89.98406
_cell_volume       402.19812
_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 0.83330 0.58230 0.66662 1.00000
  Pr2 Pr 0.83332 0.08431 0.66662 1.00000
  Pr3 Pr 0.50001 0.74828 0.00000 1.00000
  Pr4 Pr 0.49999 0.25172 1.00000 1.00000
  Pr5 Pr 0.16668 0.91569 0.33338 1.00000
  Pr6 Pr 0.16670 0.41770 0.33338 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.66737 0.16737 0.33475 1.00000
  Er2 Er 0.33309 0.33309 0.66618 1.00000
  Er3 Er 0.00000 0.50000 0.00000 1.00000
  Er4 Er 0.66691 0.66691 0.33382 1.00000
  Er5 Er 0.33263 0.83263 0.66525 1.00000
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