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PmNdEr6

Alexandria ALEX

Alex-ID: agm005779778 · 空间群: C2/m (#12)

基础信息

化学式
PmNdEr6
Alex-ID
agm005779778
元素数
3
位点数
8
空间群
C2/m (#12)
晶系
monoclinic
体积
279.36
ų
晶胞参数 a
6.0804
Å
晶胞参数 b
6.0804
Å
晶胞参数 c
9.3311
Å
α 角
86.53
°
β 角
117.17
°
γ 角
113.08
°

组成

元素组成(原子分数)
组成信息
化学式
PmNdEr6
Pm
1.00 · 12.5%
Nd
1.00 · 12.5%
Er
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.3770
eV/atom
形成能
0.3713
eV/atom
校正后总能量
-33.9300
eV
原始总能量
-33.9300
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0214
eV
费米能级态密度
11.6662
总磁矩
0.0002
μB

其他信息

原型 ID

ABC6_458_spg12

分解产物

Pm(NdEr3)2 Pm2Er7 Nd2Er7

计算时间

2023-07-25 00:20:56.835233

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: agm005779778).

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 agm005779778
data_agm005779778
_cell_length_a     6.08044
_cell_length_b     6.08044
_cell_length_c     9.33112
_cell_angle_alpha  86.52906
_cell_angle_beta   117.17295
_cell_angle_gamma  113.08426
_cell_volume       279.36139
_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 0.50000 0.00000 0.50000 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Er1 Er 0.36064 0.45748 0.29935 1.00000
  Er2 Er 0.84186 0.93871 0.29935 1.00000
  Er3 Er 0.15814 0.06129 0.70065 1.00000
  Er4 Er 0.63936 0.54252 0.70065 1.00000
  Er5 Er 0.70175 0.37522 0.07697 1.00000
  Er6 Er 0.29825 0.62478 0.92303 1.00000
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