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Pm3(NdEr3)2

Alexandria ALEX

Alex-ID: agm005594331 · 空间群: C2/m (#12)

基础信息

化学式
Pm3(NdEr3)2
Alex-ID
agm005594331
元素数
3
位点数
11
空间群
C2/m (#12)
晶系
monoclinic
体积
376.16
ų
晶胞参数 a
6.1479
Å
晶胞参数 b
6.1548
Å
晶胞参数 c
11.6575
Å
α 角
84.95
°
β 角
79.84
°
γ 角
60.04
°

组成

元素组成(原子分数)
组成信息
化学式
Pm3(NdEr3)2
Pm
3.00 · 27.3%
Nd
2.00 · 18.2%
Er
6.00 · 54.5%

能量与稳定性

凸包上方能量
0.1927
eV/atom
形成能
0.1866
eV/atom
校正后总能量
-49.1211
eV
原始总能量
-49.1211
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
15.8522
总磁矩
0.0013
μB

其他信息

原型 ID

A2B3C6_250_spg12

分解产物

Pm2NdEr6 Pm2Nd Nd

计算时间

2023-06-12 17:06:10.490452

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: agm005594331).

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 agm005594331
data_agm005594331
_cell_length_a     6.14790
_cell_length_b     6.15477
_cell_length_c     11.65752
_cell_angle_alpha  84.94521
_cell_angle_beta   79.83907
_cell_angle_gamma  60.03692
_cell_volume       376.15894
_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
  Pm1 Pm 0.00000 0.00000 0.00000 1.00000
  Pm2 Pm 0.33581 0.32837 0.00000 1.00000
  Pm3 Pm 0.66419 0.67163 0.00000 1.00000
  Nd1 Nd 0.16674 0.66653 0.50000 1.00000
  Nd2 Nd 0.83326 0.33347 0.50000 1.00000
  Er1 Er 0.41648 0.66698 0.75017 1.00000
  Er2 Er 0.74934 0.00000 0.75035 1.00000
  Er3 Er 0.08346 0.33302 0.75017 1.00000
  Er4 Er 0.25066 0.00000 0.24965 1.00000
  Er5 Er 0.58352 0.33302 0.24983 1.00000
  Er6 Er 0.91654 0.66698 0.24983 1.00000
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