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Pr5(ErTm)2

Alexandria ALEX

Alex-ID: agm009167124 · 空间群: C2/m (#12)

基础信息

化学式
Pr5(ErTm)2
Alex-ID
agm009167124
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
301.84
ų
晶胞参数 a
8.0625
Å
晶胞参数 b
8.0625
Å
晶胞参数 c
8.1216
Å
α 角
72.33
°
β 角
72.33
°
γ 角
37.12
°

组成

元素组成(原子分数)
组成信息
化学式
Pr5(ErTm)2
Pr
5.00 · 55.6%
Er
2.00 · 22.2%
Tm
2.00 · 22.2%

能量与稳定性

凸包上方能量
0.0337
eV/atom
形成能
0.0294
eV/atom
校正后总能量
-41.7239
eV
原始总能量
-41.7239
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
13.7799
总磁矩
0.0000
μB

其他信息

原型 ID

A2B2C5_495_spg2

分解产物

Er2Tm ErTm2 Pr

计算时间

2024-05-10 13:22:27.445934

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: agm009167124).

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 agm009167124
data_agm009167124
_cell_length_a     8.06252
_cell_length_b     8.06252
_cell_length_c     8.12159
_cell_angle_alpha  72.33132
_cell_angle_beta   72.33132
_cell_angle_gamma  37.12089
_cell_volume       301.83858
_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 0.44293 0.44293 0.33013 1.00000
  Pr2 Pr 0.55707 0.55707 0.66987 1.00000
  Pr3 Pr 0.11389 0.11389 0.33383 1.00000
  Pr4 Pr 0.88611 0.88611 0.66617 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.22209 0.22209 0.67047 1.00000
  Er2 Er 0.77791 0.77791 0.32953 1.00000
  Tm1 Tm 0.33111 0.33111 0.99898 1.00000
  Tm2 Tm 0.66889 0.66889 0.00102 1.00000
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