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NaNp(H3Au)2

Alexandria ALEX

Alex-ID: agm007706672 · 空间群: C2/c (#15)

基础信息

化学式
NaNp(H3Au)2
Alex-ID
agm007706672
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
222.96
ų
晶胞参数 a
6.2788
Å
晶胞参数 b
6.2830
Å
晶胞参数 c
6.0654
Å
α 角
101.54
°
β 角
101.47
°
γ 角
101.08
°

组成

元素组成(原子分数)
组成信息
化学式
NaNp(H3Au)2
Na
2.00 · 10.0%
Np
2.00 · 10.0%
H
12.00 · 60.0%
Au
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1601
eV/atom
形成能
-0.1022
eV/atom
校正后总能量
-82.5494
eV
原始总能量
-82.5494
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0005
eV
费米能级态密度
20.2626
总磁矩
8.6318
μB

其他信息

原型 ID

ABC2D6_420_spg15

分解产物

NaH6Au NaAu5 NaAu2 NpH3

计算时间

2024-02-10 16:55:27

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: agm007706672).

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 agm007706672
data_agm007706672
_cell_length_a     6.27884
_cell_length_b     6.28304
_cell_length_c     6.06539
_cell_angle_alpha  101.54444
_cell_angle_beta   101.46603
_cell_angle_gamma  101.07928
_cell_volume       222.95718
_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
  Na1 Na 0.57029 0.43005 0.24996 1.00000
  Na2 Na 0.42971 0.56995 0.75004 1.00000
  Np1 Np 0.16315 0.83683 0.25016 1.00000
  Np2 Np 0.83685 0.16317 0.74984 1.00000
  H1 H 0.91666 0.45234 0.11453 1.00000
  H2 H 0.54751 0.08376 0.38537 1.00000
  H3 H 0.08334 0.54766 0.88547 1.00000
  H4 H 0.45249 0.91624 0.61463 1.00000
  H5 H 0.18446 0.14511 0.02821 1.00000
  H6 H 0.85476 0.81550 0.47225 1.00000
  H7 H 0.81554 0.85489 0.97179 1.00000
  H8 H 0.14524 0.18450 0.52775 1.00000
  H9 H 0.29346 0.56767 0.37244 1.00000
  H10 H 0.43258 0.70652 0.12793 1.00000
  H11 H 0.70654 0.43233 0.62756 1.00000
  H12 H 0.56742 0.29348 0.87207 1.00000
  Au1 Au 0.32665 0.05222 0.82071 1.00000
  Au2 Au 0.94753 0.67331 0.67948 1.00000
  Au3 Au 0.67335 0.94778 0.17929 1.00000
  Au4 Au 0.05247 0.32669 0.32052 1.00000
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