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ZrZn5Pt6

Alexandria ALEX

Alex-ID: agm006136304 · 空间群: Cmmm (#65)

基础信息

化学式
ZrZn5Pt6
Alex-ID
agm006136304
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
183.98
ų
晶胞参数 a
4.1092
Å
晶胞参数 b
7.3162
Å
晶胞参数 c
6.4528
Å
α 角
90.00
°
β 角
108.49
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZrZn5Pt6
Zn
5.00 · 41.7%
Pt
6.00 · 50.0%
Zr
1.00 · 8.3%

能量与稳定性

凸包上方能量
0.0181
eV/atom
形成能
-0.6376
eV/atom
校正后总能量
-59.1186
eV
原始总能量
-59.1186
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0281
eV
费米能级态密度
3.4849
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

ZrZnPt2 ZnPt

计算时间

2023-09-12 18:59:12.262994

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: agm006136304).

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 agm006136304
data_agm006136304
_cell_length_a     4.10917
_cell_length_b     7.31621
_cell_length_c     6.45281
_cell_angle_alpha  89.99983
_cell_angle_beta   108.49226
_cell_angle_gamma  89.99999
_cell_volume       183.97782
_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
  Zn1 Zn 0.66441 0.50000 0.32837 1.00000
  Zn2 Zn 0.32709 0.99999 0.65379 1.00000
  Zn3 Zn 0.00000 0.50000 0.00000 1.00000
  Zn4 Zn 0.67291 0.00001 0.34621 1.00000
  Zn5 Zn 0.33559 0.50000 0.67163 1.00000
  Pt1 Pt 0.83149 0.74359 0.66298 1.00000
  Pt2 Pt 0.83149 0.25641 0.66298 1.00000
  Pt3 Pt 0.50000 0.25664 1.00000 1.00000
  Pt4 Pt 0.50000 0.74336 0.00000 1.00000
  Pt5 Pt 0.16851 0.74359 0.33702 1.00000
  Pt6 Pt 0.16851 0.25641 0.33702 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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