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Hf2Zr2Np5

Alexandria ALEX

Alex-ID: agm009097307 · 空间群: P-1 (#2)

基础信息

化学式
Hf2Zr2Np5
Alex-ID
agm009097307
元素数
3
位点数
9
空间群
P-1 (#2)
晶系
triclinic
体积
187.22
ų
晶胞参数 a
3.3325
Å
晶胞参数 b
8.3892
Å
晶胞参数 c
7.5878
Å
α 角
62.12
°
β 角
86.97
°
γ 角
89.43
°

组成

元素组成(原子分数)
组成信息
化学式
Hf2Zr2Np5
Hf
2.00 · 22.2%
Zr
2.00 · 22.2%
Np
5.00 · 55.6%

能量与稳定性

凸包上方能量
0.1805
eV/atom
形成能
0.1738
eV/atom
校正后总能量
-100.1429
eV
原始总能量
-100.1429
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0003
eV
费米能级态密度
17.2389
总磁矩
0.0091
μB

其他信息

原型 ID

A2B2C5_673_spg12

分解产物

Hf HfZr2 Np

计算时间

2024-03-09 02:14:18.561015

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: agm009097307).

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 agm009097307
data_agm009097307
_cell_length_a     3.33246
_cell_length_b     8.38920
_cell_length_c     7.58778
_cell_angle_alpha  62.11927
_cell_angle_beta   86.96888
_cell_angle_gamma  89.43230
_cell_volume       187.21720
_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
  Hf1 Hf 0.95891 0.74885 0.56215 1.00000
  Hf2 Hf 0.04109 0.25115 0.43785 1.00000
  Zr1 Zr 0.56259 0.63365 0.27916 1.00000
  Zr2 Zr 0.43741 0.36635 0.72084 1.00000
  Np1 Np 0.53159 0.06281 0.21711 1.00000
  Np2 Np 0.46841 0.93719 0.78289 1.00000
  Np3 Np 0.25678 0.62000 0.95139 1.00000
  Np4 Np 0.74322 0.38000 0.04861 1.00000
  Np5 Np 0.00000 0.00000 0.00000 1.00000
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