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NpZn(H3Au)2

Alexandria ALEX

Alex-ID: agm007705170 · 空间群: C2/c (#15)

基础信息

化学式
NpZn(H3Au)2
Alex-ID
agm007705170
元素数
4
位点数
20
空间群
C2/c (#15)
晶系
monoclinic
体积
225.53
ų
晶胞参数 a
5.5127
Å
晶胞参数 b
6.6463
Å
晶胞参数 c
6.6968
Å
α 角
101.10
°
β 角
102.66
°
γ 角
103.06
°

组成

元素组成(原子分数)
组成信息
化学式
NpZn(H3Au)2
Np
2.00 · 10.0%
Zn
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
0.1928
eV/atom
形成能
-0.0055
eV/atom
校正后总能量
-80.5351
eV
原始总能量
-80.5351
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0071
eV
费米能级态密度
20.1117
总磁矩
8.2225
μB

其他信息

原型 ID

ABC2D6_120_spg15

分解产物

Zn2Au3 NpH3 H6Au

计算时间

2025-05-27 20:54:59

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: agm007705170).

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 agm007705170
data_agm007705170
_cell_length_a     5.51269
_cell_length_b     6.64625
_cell_length_c     6.69682
_cell_angle_alpha  101.09554
_cell_angle_beta   102.65547
_cell_angle_gamma  103.06104
_cell_volume       225.52579
_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 0.25163 0.81450 0.18739 1.00000
  Np2 Np 0.74837 0.18550 0.81261 1.00000
  Zn1 Zn 0.25017 0.34417 0.65804 1.00000
  Zn2 Zn 0.74983 0.65583 0.34196 1.00000
  H1 H 0.61577 0.05104 0.44810 1.00000
  H2 H 0.88509 0.55281 0.95405 1.00000
  H3 H 0.38423 0.94896 0.55190 1.00000
  H4 H 0.11491 0.44719 0.04595 1.00000
  H5 H 0.89157 0.86128 0.80286 1.00000
  H6 H 0.60041 0.18954 0.13557 1.00000
  H7 H 0.10843 0.13872 0.19714 1.00000
  H8 H 0.39959 0.81046 0.86443 1.00000
  H9 H 0.47377 0.65326 0.39959 1.00000
  H10 H 0.02394 0.59591 0.34240 1.00000
  H11 H 0.52623 0.34674 0.60041 1.00000
  H12 H 0.97606 0.40409 0.65760 1.00000
  Au1 Au 0.64432 0.69085 0.93015 1.00000
  Au2 Au 0.85884 0.07251 0.31222 1.00000
  Au3 Au 0.35568 0.30915 0.06985 1.00000
  Au4 Au 0.14116 0.92749 0.68778 1.00000
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