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Pm(NdMg)3

Alexandria ALEX

Alex-ID: agm003545705 · 空间群: C2/m (#12)

Alexandria Database API

基础信息

化学式
Pm(NdMg)3
Alex-ID
agm003545705
元素数
3
位点数
14
空间群
C2/m (#12)
晶系
monoclinic
体积
435.19
ų
晶胞参数 a
6.5467
Å
晶胞参数 b
6.5467
Å
晶胞参数 c
10.8999
Å
α 角
90.88
°
β 角
90.88
°
γ 角
111.27
°

组成

元素组成（原子分数）
组成信息
化学式
Pm(NdMg)3
Pm
2.00 · 14.3%
Nd
6.00 · 42.9%
Mg
6.00 · 42.9%

能量与稳定性

凸包上方能量
0.1748
eV/atom
形成能
0.0781
eV/atom
校正后总能量
-46.6091
eV
原始总能量
-46.6091
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
18.6349
总磁矩
1.6648
μB

其他信息

原型 ID

AB3C3_343_spg12

分解产物

PmNd2Mg3 Nd

计算时间

2022-04-03 03:03:50.174135

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: agm003545705).

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 agm003545705
data_agm003545705
_cell_length_a     6.54668
_cell_length_b     6.54668
_cell_length_c     10.89992
_cell_angle_alpha  90.87561
_cell_angle_beta   90.87561
_cell_angle_gamma  111.26561
_cell_volume       435.19059
_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 0.71055 0.71055 0.99025 1.00000
  Pm2 Pm 0.28945 0.28945 0.00975 1.00000
  Nd1 Nd 0.53373 0.53373 0.33430 1.00000
  Nd2 Nd 0.17421 0.82579 0.50000 1.00000
  Nd3 Nd 0.82579 0.17421 0.50000 1.00000
  Nd4 Nd 0.22715 0.77285 0.00000 1.00000
  Nd5 Nd 0.77285 0.22715 0.00000 1.00000
  Nd6 Nd 0.46627 0.46627 0.66570 1.00000
  Mg1 Mg 0.00005 0.00005 0.24064 1.00000
  Mg2 Mg 0.98377 0.49987 0.75047 1.00000
  Mg3 Mg 0.49987 0.98377 0.75047 1.00000
  Mg4 Mg 0.01623 0.50013 0.24953 1.00000
  Mg5 Mg 0.50013 0.01623 0.24953 1.00000
  Mg6 Mg 0.99995 0.99995 0.75936 1.00000
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