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Np5B3Pd

Alexandria ALEX

Alex-ID: agm072202002 · 空间群: P1 (#1)

基础信息

化学式
Np5B3Pd
Alex-ID
agm072202002
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
139.14
ų
晶胞参数 a
4.8902
Å
晶胞参数 b
5.6643
Å
晶胞参数 c
6.6906
Å
α 角
106.56
°
β 角
77.23
°
γ 角
128.31
°

组成

元素组成(原子分数)
组成信息
化学式
Np5B3Pd
Np
5.00 · 55.6%
B
3.00 · 33.3%
Pd
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.2988
eV/atom
形成能
0.0319
eV/atom
校正后总能量
-89.6421
eV
原始总能量
-89.6421
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0097
eV
费米能级态密度
16.7268
总磁矩
0.2897
μB

其他信息

原型 ID

AB3C5_1083_spg1

分解产物

NpB2 Np NpPd3

计算时间

2024-09-23 18:18:41.983703

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: agm072202002).

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 agm072202002
data_agm072202002
_cell_length_a     4.89016
_cell_length_b     5.66428
_cell_length_c     6.69062
_cell_angle_alpha  106.55603
_cell_angle_beta   77.23259
_cell_angle_gamma  128.31489
_cell_volume       139.13830
_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 0.37639 0.50232 0.11533 1.00000
  Np2 Np 0.93066 0.06007 0.30343 1.00000
  Np3 Np 0.91606 0.17266 0.85602 1.00000
  Np4 Np 0.65695 0.22861 0.60336 1.00000
  Np5 Np 0.11307 0.84656 0.77830 1.00000
  B1 B 0.71951 0.36508 0.24748 1.00000
  B2 B 0.99621 0.65718 0.10745 1.00000
  B3 B 0.40425 0.98985 0.14764 1.00000
  Pd1 Pd 0.48695 0.59612 0.55531 1.00000
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