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Np4Sb8Pd3

Alexandria ALEX

Alex-ID: agm005708248 · 空间群: P-4m2 (#115)

Alexandria Database API

基础信息

化学式
Np4Sb8Pd3
Alex-ID
agm005708248
元素数
3
位点数
15
空间群
P-4m2 (#115)
晶系
tetragonal
体积
364.64
ų
晶胞参数 a
4.3884
Å
晶胞参数 b
4.3884
Å
晶胞参数 c
18.9345
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Np4Sb8Pd3
Np
4.00 · 26.7%
Sb
8.00 · 53.3%
Pd
3.00 · 20.0%

能量与稳定性

凸包上方能量
0.0054
eV/atom
形成能
-0.3725
eV/atom
校正后总能量
-105.9077
eV
原始总能量
-105.9077
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0055
eV
费米能级态密度
47.3796
总磁矩
14.6347
μB

其他信息

原型 ID

A3B4C8_1_spg115

分解产物

NpSb2Pd NpSb2

计算时间

2023-07-03 13:01:57.320099

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: agm005708248).

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 agm005708248
data_agm005708248
_cell_length_a     4.38841
_cell_length_b     4.38841
_cell_length_c     18.93452
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       364.64449
_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
  Np1 Np 0.50000 0.00000 0.37330 1.00000
  Np2 Np 0.50000 0.00000 0.88365 1.00000
  Np3 Np 0.00000 0.50000 0.11635 1.00000
  Np4 Np 0.00000 0.50000 0.62670 1.00000
  Sb1 Sb 0.50000 0.00000 0.08070 1.00000
  Sb2 Sb 0.50000 0.00000 0.58916 1.00000
  Sb3 Sb 0.00000 0.50000 0.41084 1.00000
  Sb4 Sb 0.00000 0.50000 0.91930 1.00000
  Sb5 Sb 0.50000 0.50000 0.24505 1.00000
  Sb6 Sb 0.50000 0.50000 0.75495 1.00000
  Sb7 Sb 0.00000 0.00000 0.24473 1.00000
  Sb8 Sb 0.00000 0.00000 0.75527 1.00000
  Pd1 Pd 0.50000 0.50000 0.50000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
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