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Zr5Pa3Ni

Alexandria ALEX

Alex-ID: agm072250776 · 空间群: P1 (#1)

基础信息

化学式
Zr5Pa3Ni
Alex-ID
agm072250776
元素数
3
位点数
9
空间群
P1 (#1)
晶系
triclinic
体积
204.13
ų
晶胞参数 a
5.3046
Å
晶胞参数 b
5.4590
Å
晶胞参数 c
8.1316
Å
α 角
81.74
°
β 角
108.70
°
γ 角
113.74
°

组成

元素组成(原子分数)
组成信息
化学式
Zr5Pa3Ni
Zr
5.00 · 55.6%
Pa
3.00 · 33.3%
Ni
1.00 · 11.1%

能量与稳定性

凸包上方能量
0.0992
eV/atom
形成能
-0.0079
eV/atom
校正后总能量
-77.0919
eV
原始总能量
-77.0919
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
14.0242
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C5_1109_spg1

分解产物

Zr2Ni Zr Pa

计算时间

2024-09-24 18:09:27.094718

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: agm072250776).

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 agm072250776
data_agm072250776
_cell_length_a     5.30457
_cell_length_b     5.45898
_cell_length_c     8.13162
_cell_angle_alpha  81.73994
_cell_angle_beta   108.70105
_cell_angle_gamma  113.74314
_cell_volume       204.13302
_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
  Zr1 Zr 0.18420 0.52694 0.84975 1.00000
  Zr2 Zr 0.42252 0.19233 0.71775 1.00000
  Zr3 Zr 0.82221 0.29442 0.49674 1.00000
  Zr4 Zr 0.84458 0.90060 0.83636 1.00000
  Zr5 Zr 0.41189 0.69440 0.47964 1.00000
  Pa1 Pa 0.16500 0.15418 0.26616 1.00000
  Pa2 Pa 0.82150 0.53181 0.12927 1.00000
  Pa3 Pa 0.49041 0.96408 0.11153 1.00000
  Ni1 Ni 0.94803 0.81568 0.50550 1.00000
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