Zr6ReNi5

Alexandria ALEX

Alex-ID: agm006136540 · 空间群: P-1 (#2)

Alexandria Database API

基础信息

化学式

Zr6ReNi5

Alex-ID

agm006136540

元素数

位点数

空间群

P-1 (#2)

晶系

triclinic

体积

203.42

Å³

晶胞参数 a

4.6287

晶胞参数 b

6.4370

晶胞参数 c

7.9478

α 角

113.95

β 角

108.35

γ 角

89.57

组成

元素组成（原子分数）

组成信息

化学式

Zr6ReNi5

1.00 · 8.3%

6.00 · 50.0%

5.00 · 41.7%

能量与稳定性

凸包上方能量

0.0924

eV/atom

形成能

-0.3375

eV/atom

校正后总能量

-96.7070

原始总能量

-96.7069

电子结构

间接带隙

0.0000

直接带隙

0.0000

费米能级态密度

12.3537

总磁矩

0.0000

μB

其他信息

原型 ID

AB5C6_53_spg71

分解产物

Zr2Ni Zr21Re25 ZrNi

计算时间

2023-09-18 19:32:22.762601

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: agm006136540).

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 | 拖拽旋转 · 滚轮缩放 · 右键平移

原始 CIF 数据

# CIF generated by HEAS from Alexandria entry agm006136540
data_agm006136540
_cell_length_a     4.62870
_cell_length_b     6.43703
_cell_length_c     7.94775
_cell_angle_alpha  113.95070
_cell_angle_beta   108.35228
_cell_angle_gamma  89.56618
_cell_volume       203.42372
_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
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Zr1 Zr 0.17730 0.41564 0.34059 1.00000
  Zr2 Zr 0.17952 0.91281 0.33371 1.00000
  Zr3 Zr 0.50302 0.25599 0.00826 1.00000
  Zr4 Zr 0.49698 0.74401 0.99174 1.00000
  Zr5 Zr 0.82048 0.08719 0.66629 1.00000
  Zr6 Zr 0.82270 0.58436 0.65941 1.00000
  Ni1 Ni 0.31075 0.85364 0.67714 1.00000
  Ni2 Ni 0.70113 0.67961 0.33266 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.29887 0.32039 0.66734 1.00000
  Ni5 Ni 0.68925 0.14636 0.32286 1.00000

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