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Nd7Tm4Sc

Alexandria ALEX

Alex-ID: agm003667976 · 空间群: C2/m (#12)

基础信息

化学式
Nd7Tm4Sc
Alex-ID
agm003667976
元素数
3
位点数
12
空间群
C2/m (#12)
晶系
monoclinic
体积
399.94
ų
晶胞参数 a
5.9096
Å
晶胞参数 b
9.7060
Å
晶胞参数 c
8.5848
Å
α 角
61.37
°
β 角
69.87
°
γ 角
72.28
°

组成

元素组成(原子分数)
组成信息
化学式
Nd7Tm4Sc
Nd
7.00 · 58.3%
Tm
4.00 · 33.3%
Sc
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.2192
eV/atom
形成能
0.2174
eV/atom
校正后总能量
-55.0148
eV
原始总能量
-55.0148
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
18.5481
总磁矩
0.1481
μB

其他信息

原型 ID

AB4C7_93_spg12

分解产物

Nd NdTm2 Sc

计算时间

2022-04-27 14:35:12.384166

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: agm003667976).

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 agm003667976
data_agm003667976
_cell_length_a     5.90956
_cell_length_b     9.70596
_cell_length_c     8.58479
_cell_angle_alpha  61.37086
_cell_angle_beta   69.86779
_cell_angle_gamma  72.27617
_cell_volume       399.93955
_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
  Nd1 Nd 0.79159 0.87694 0.53987 1.00000
  Nd2 Nd 0.20841 0.12306 0.46013 1.00000
  Nd3 Nd 0.08098 0.56266 0.27539 1.00000
  Nd4 Nd 0.91902 0.43734 0.72461 1.00000
  Nd5 Nd 0.20410 0.77599 0.81580 1.00000
  Nd6 Nd 0.50000 0.00000 0.00000 1.00000
  Nd7 Nd 0.79590 0.22401 0.18420 1.00000
  Tm1 Tm 0.57273 0.30451 0.55003 1.00000
  Tm2 Tm 0.42727 0.69549 0.44997 1.00000
  Tm3 Tm 0.67391 0.60519 0.04700 1.00000
  Tm4 Tm 0.32609 0.39481 0.95300 1.00000
  Sc1 Sc 0.00000 0.00000 0.00000 1.00000
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