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NpBi(H3Pd)2

Alexandria ALEX

Alex-ID: agm007706492 · 空间群: P-1 (#2)

基础信息

化学式
NpBi(H3Pd)2
Alex-ID
agm007706492
元素数
4
位点数
20
空间群
P-1 (#2)
晶系
triclinic
体积
224.01
ų
晶胞参数 a
6.1913
Å
晶胞参数 b
6.0538
Å
晶胞参数 c
6.4709
Å
α 角
106.26
°
β 角
102.07
°
γ 角
96.30
°

组成

元素组成(原子分数)
组成信息
化学式
NpBi(H3Pd)2
Np
2.00 · 10.0%
Bi
2.00 · 10.0%
H
12.00 · 60.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1800
eV/atom
形成能
-0.0676
eV/atom
校正后总能量
-94.6428
eV
原始总能量
-94.6428
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0053
eV
费米能级态密度
23.5458
总磁矩
8.1763
μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

H4Pd BiPd NpH3 HPd

计算时间

2025-05-27 20:05:10

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: agm007706492).

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 agm007706492
data_agm007706492
_cell_length_a     6.19131
_cell_length_b     6.05385
_cell_length_c     6.47086
_cell_angle_alpha  106.25590
_cell_angle_beta   102.06797
_cell_angle_gamma  96.29688
_cell_volume       224.00928
_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 0.76209 0.14546 0.84156 1.00000
  Np2 Np 0.23791 0.85454 0.15844 1.00000
  Bi1 Bi 0.75286 0.62536 0.38153 1.00000
  Bi2 Bi 0.24714 0.37464 0.61847 1.00000
  H1 H 0.91270 0.55471 0.01084 1.00000
  H2 H 0.58484 0.00789 0.44371 1.00000
  H3 H 0.08730 0.44529 0.98916 1.00000
  H4 H 0.41516 0.99211 0.55629 1.00000
  H5 H 0.01017 0.87552 0.82737 1.00000
  H6 H 0.54015 0.16942 0.13889 1.00000
  H7 H 0.98983 0.12448 0.17263 1.00000
  H8 H 0.45985 0.83058 0.86111 1.00000
  H9 H 0.63546 0.44020 0.71068 1.00000
  H10 H 0.87446 0.28694 0.58308 1.00000
  H11 H 0.36454 0.55980 0.28932 1.00000
  H12 H 0.12554 0.71306 0.41692 1.00000
  Pd1 Pd 0.21551 0.91645 0.68515 1.00000
  Pd2 Pd 0.33059 0.32581 0.05319 1.00000
  Pd3 Pd 0.78449 0.08355 0.31485 1.00000
  Pd4 Pd 0.66941 0.67419 0.94681 1.00000
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