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ZrUNi14

Alexandria ALEX

Alex-ID: agm005771973 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
ZrUNi14
Alex-ID
agm005771973
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
194.78
ų
晶胞参数 a
5.2587
Å
晶胞参数 b
5.2587
Å
晶胞参数 c
7.0436
Å
α 角
90.00
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
ZrUNi14
Zr
1.00 · 6.3%
U
1.00 · 6.3%
Ni
14.00 · 87.5%

能量与稳定性

凸包上方能量
0.0654
eV/atom
形成能
-0.1515
eV/atom
校正后总能量
-103.2351
eV
原始总能量
-103.2350
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0032
eV
费米能级态密度
25.1428
总磁矩
2.2675
μB

其他信息

原型 ID

ABC14_14_spg123

分解产物

Zr2Ni7 UNi5 Ni

计算时间

2023-07-19 01:43:04.128672

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: agm005771973).

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 agm005771973
data_agm005771973
_cell_length_a     5.25871
_cell_length_b     5.25871
_cell_length_c     7.04361
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  89.99955
_cell_volume       194.78455
_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 0.87500 0.87500 0.50000 1.00000
  U1 U 0.37500 0.37500 0.50000 1.00000
  Ni1 Ni 0.87500 0.87500 0.00000 1.00000
  Ni2 Ni 0.37500 0.37500 0.00000 1.00000
  Ni3 Ni 0.87499 0.37500 0.50000 1.00000
  Ni4 Ni 0.87501 0.37500 0.00000 1.00000
  Ni5 Ni 0.37500 0.87499 0.50000 1.00000
  Ni6 Ni 0.37500 0.87501 0.00000 1.00000
  Ni7 Ni 0.62237 0.12764 0.23627 1.00000
  Ni8 Ni 0.62237 0.12764 0.76373 1.00000
  Ni9 Ni 0.12764 0.62237 0.23627 1.00000
  Ni10 Ni 0.12764 0.62237 0.76373 1.00000
  Ni11 Ni 0.62232 0.62232 0.23632 1.00000
  Ni12 Ni 0.62232 0.62232 0.76368 1.00000
  Ni13 Ni 0.12768 0.12768 0.23633 1.00000
  Ni14 Ni 0.12768 0.12768 0.76367 1.00000
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