导航

HEAS Data Platform · 材料科学计算数据库

Sm2NpRu2

Alexandria ALEX

Alex-ID: agm013676493 · 空间群: Immm (#71)

基础信息

化学式
Sm2NpRu2
Alex-ID
agm013676493
元素数
3
位点数
5
空间群
Immm (#71)
晶系
orthorhombic
体积
116.09
ų
晶胞参数 a
5.9761
Å
晶胞参数 b
5.9761
Å
晶胞参数 c
5.8452
Å
α 角
60.75
°
β 角
119.25
°
γ 角
139.34
°

组成

元素组成(原子分数)
组成信息
化学式
Sm2NpRu2
Sm
2.00 · 40.0%
Np
1.00 · 20.0%
Ru
2.00 · 40.0%

能量与稳定性

凸包上方能量
0.0047
eV/atom
形成能
-0.2742
eV/atom
校正后总能量
-42.3104
eV
原始总能量
-42.3104
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0029
eV
费米能级态密度
8.9352
总磁矩
3.0356
μB

其他信息

原型 ID

AB2C2_566_spg12

分解产物

Sm5Ru2 Sm2NpRu3 Np

计算时间

2025-04-14 00:05:05

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: agm013676493).

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 agm013676493
data_agm013676493
_cell_length_a     5.97610
_cell_length_b     5.97610
_cell_length_c     5.84518
_cell_angle_alpha  60.75049
_cell_angle_beta   119.24951
_cell_angle_gamma  139.34271
_cell_volume       116.08625
_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
  Sm1 Sm 0.80533 0.19467 0.30536 1.00000
  Sm2 Sm 0.19467 0.80533 0.69464 1.00000
  Np1 Np 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.49981 0.50019 0.24984 1.00000
  Ru2 Ru 0.50019 0.49981 0.75016 1.00000
获取直接链接