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PmNdSn

Alexandria ALEX

Alex-ID: agm070282015 · 空间群: I4/mmm (#139)

基础信息

化学式
PmNdSn
Alex-ID
agm070282015
元素数
3
位点数
6
空间群
I4/mmm (#139)
晶系
tetragonal
体积
190.91
ų
晶胞参数 a
4.6821
Å
晶胞参数 b
4.6821
Å
晶胞参数 c
9.3142
Å
α 角
75.47
°
β 角
104.53
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
PmNdSn
Pm
2.00 · 33.3%
Nd
2.00 · 33.3%
Sn
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0262
eV/atom
形成能
-0.5968
eV/atom
校正后总能量
-30.6322
eV
原始总能量
-30.6322
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0004
eV
费米能级态密度
6.5720
总磁矩
0.0005
μB

其他信息

原型 ID

ABC_506_spg12

分解产物

Pm2(NdSn)3 Pm5Sn3 Nd

计算时间

2025-04-15 03:03:27

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: agm070282015).

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 agm070282015
data_agm070282015
_cell_length_a     4.68211
_cell_length_b     4.68211
_cell_length_c     9.31419
_cell_angle_alpha  75.47361
_cell_angle_beta   104.52639
_cell_angle_gamma  90.00010
_cell_volume       190.90897
_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 0.50000 0.00000 1.00000
  Pm2 Pm 0.50000 0.00000 0.00000 1.00000
  Nd1 Nd 0.17810 0.82190 0.35638 1.00000
  Nd2 Nd 0.82190 0.17810 0.64362 1.00000
  Sn1 Sn 0.36417 0.63583 0.72762 1.00000
  Sn2 Sn 0.63583 0.36417 0.27238 1.00000
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