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Sm3Np8

Alexandria ALEX

Alex-ID: agm009747342 · 空间群: P1 (#1)

基础信息

化学式
Sm3Np8
Alex-ID
agm009747342
元素数
2
位点数
11
空间群
P1 (#1)
晶系
triclinic
体积
262.50
ų
晶胞参数 a
3.4408
Å
晶胞参数 b
6.8225
Å
晶胞参数 c
12.8683
Å
α 角
64.50
°
β 角
89.74
°
γ 角
75.77
°

组成

元素组成(原子分数)
组成信息
化学式
Sm3Np8
Sm
3.00 · 27.3%
Np
8.00 · 72.7%

能量与稳定性

凸包上方能量
0.2224
eV/atom
形成能
0.2224
eV/atom
校正后总能量
-115.2496
eV
原始总能量
-115.2496
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0037
eV
费米能级态密度
25.4031
总磁矩
-4.0349
μB

其他信息

原型 ID

A3B8_296_spg12

分解产物

Np Sm

计算时间

2024-04-06 15:02:52

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: agm009747342).

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 agm009747342
data_agm009747342
_cell_length_a     3.44081
_cell_length_b     6.82250
_cell_length_c     12.86828
_cell_angle_alpha  64.49575
_cell_angle_beta   89.73793
_cell_angle_gamma  75.77121
_cell_volume       262.50491
_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 0.86649 0.36464 0.71624 1.00000
  Sm2 Sm 0.98532 0.64108 0.28125 1.00000
  Sm3 Sm 0.19352 0.99110 0.00451 1.00000
  Np1 Np 0.50527 0.85779 0.78867 1.00000
  Np2 Np 0.23046 0.77787 0.48718 1.00000
  Np3 Np 0.59413 0.22645 0.51277 1.00000
  Np4 Np 0.32829 0.14106 0.21391 1.00000
  Np5 Np 0.48470 0.48507 0.93476 1.00000
  Np6 Np 0.97115 0.50734 0.06080 1.00000
  Np7 Np 0.82317 0.15496 0.34382 1.00000
  Np8 Np 0.01735 0.85251 0.65608 1.00000
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