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Nd4Sm2Th

Alexandria ALEX

Alex-ID: agm017487519 · 空间群: I4/mmm (#139)

基础信息

化学式
Nd4Sm2Th
Alex-ID
agm017487519
元素数
3
位点数
7
空间群
I4/mmm (#139)
晶系
tetragonal
体积
241.83
ų
晶胞参数 a
18.3500
Å
晶胞参数 b
18.3500
Å
晶胞参数 c
18.3500
Å
α 角
168.59
°
β 角
168.59
°
γ 角
16.16
°

组成

元素组成(原子分数)
组成信息
化学式
Nd4Sm2Th
Nd
4.00 · 57.1%
Sm
2.00 · 28.6%
Th
1.00 · 14.3%

能量与稳定性

凸包上方能量
0.0319
eV/atom
形成能
0.0303
eV/atom
校正后总能量
-35.7470
eV
原始总能量
-35.7470
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0094
eV
费米能级态密度
10.1763
总磁矩
0.0001
μB

其他信息

原型 ID

AB2C4_937_spg65

分解产物

Nd3Sm5 SmTh4 Nd

计算时间

2025-06-26 16:19:31

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: agm017487519).

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 agm017487519
data_agm017487519
_cell_length_a     18.34999
_cell_length_b     18.34999
_cell_length_c     18.34999
_cell_angle_alpha  168.58926
_cell_angle_beta   168.58926
_cell_angle_gamma  16.16411
_cell_volume       241.83467
_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 0.56763 0.56763 0.00000 1.00000
  Nd2 Nd 0.43237 0.43237 0.00000 1.00000
  Nd3 Nd 0.85629 0.85629 0.00000 1.00000
  Nd4 Nd 0.14371 0.14371 0.00000 1.00000
  Sm1 Sm 0.71430 0.71430 0.00000 1.00000
  Sm2 Sm 0.28570 0.28570 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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