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Pr5NdTm5

Alexandria ALEX

Alex-ID: agm003674495 · 空间群: Immm (#71)

基础信息

化学式
Pr5NdTm5
Alex-ID
agm003674495
元素数
3
位点数
11
空间群
Immm (#71)
晶系
orthorhombic
体积
376.02
ų
晶胞参数 a
6.0063
Å
晶胞参数 b
9.9871
Å
晶胞参数 c
7.0745
Å
α 角
110.66
°
β 角
90.00
°
γ 角
107.50
°

组成

元素组成(原子分数)
组成信息
化学式
Pr5NdTm5
Pr
5.00 · 45.5%
Nd
1.00 · 9.1%
Tm
5.00 · 45.5%

能量与稳定性

凸包上方能量
0.2611
eV/atom
形成能
0.2593
eV/atom
校正后总能量
-48.1977
eV
原始总能量
-48.1977
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
17.2018
总磁矩
0.4095
μB

其他信息

原型 ID

AB5C5_33_spg71

分解产物

Pr(NdTm3)2 Pr PrTm2

计算时间

2022-04-09 16:12:42.212869

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: agm003674495).

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 agm003674495
data_agm003674495
_cell_length_a     6.00632
_cell_length_b     9.98708
_cell_length_c     7.07451
_cell_angle_alpha  110.65690
_cell_angle_beta   90.00000
_cell_angle_gamma  107.49993
_cell_volume       376.02257
_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 0.82341 0.64683 0.06714 1.00000
  Pr2 Pr 0.82336 0.64671 0.57929 1.00000
  Pr3 Pr 0.50000 0.00000 0.00000 1.00000
  Pr4 Pr 0.17664 0.35329 0.42071 1.00000
  Pr5 Pr 0.17659 0.35317 0.93286 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Tm1 Tm 0.66919 0.33837 0.16968 1.00000
  Tm2 Tm 0.62126 0.24251 0.62179 1.00000
  Tm3 Tm 0.00000 0.00000 0.50000 1.00000
  Tm4 Tm 0.37874 0.75749 0.37821 1.00000
  Tm5 Tm 0.33081 0.66163 0.83032 1.00000
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