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Nd4SmAg5

Alexandria ALEX

Alex-ID: agm014454476 · 空间群: C2/m (#12)

基础信息

化学式
Nd4SmAg5
Alex-ID
agm014454476
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
263.46
ų
晶胞参数 a
5.2897
Å
晶胞参数 b
6.4885
Å
晶胞参数 c
8.4249
Å
α 角
105.27
°
β 角
108.42
°
γ 角
90.21
°

组成

元素组成(原子分数)
组成信息
化学式
Nd4SmAg5
Nd
4.00 · 40.0%
Sm
1.00 · 10.0%
Ag
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0050
eV/atom
形成能
-0.2559
eV/atom
校正后总能量
-40.6284
eV
原始总能量
-40.6284
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0076
eV
费米能级态密度
8.6951
总磁矩
0.0001
μB

其他信息

原型 ID

AB4C5_70_spg2

分解产物

Nd2SmAg3 NdAg

计算时间

2024-11-09 09:32:28.299462

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: agm014454476).

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 agm014454476
data_agm014454476
_cell_length_a     5.28971
_cell_length_b     6.48847
_cell_length_c     8.42492
_cell_angle_alpha  105.27481
_cell_angle_beta   108.41898
_cell_angle_gamma  90.21411
_cell_volume       263.45819
_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 0.30056 0.19880 0.60094 1.00000
  Nd2 Nd 0.10052 0.40106 0.20075 1.00000
  Nd3 Nd 0.69944 0.80120 0.39906 1.00000
  Nd4 Nd 0.89948 0.59894 0.79925 1.00000
  Sm1 Sm 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.69875 0.29779 0.39667 1.00000
  Ag2 Ag 0.90229 0.09713 0.80368 1.00000
  Ag3 Ag 0.09771 0.90287 0.19632 1.00000
  Ag4 Ag 0.50000 0.50000 0.00000 1.00000
  Ag5 Ag 0.30125 0.70221 0.60333 1.00000
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