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ZrAgPt6

Alexandria ALEX

Alex-ID: agm005754622 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
ZrAgPt6
Alex-ID
agm005754622
元素数
3
位点数
32
空间群
Cmmm (#65)
晶系
orthorhombic
体积
522.80
ų
晶胞参数 a
6.9745
Å
晶胞参数 b
6.9745
Å
晶胞参数 c
11.4046
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.54
°

组成

元素组成（原子分数）
组成信息
化学式
ZrAgPt6
Zr
4.00 · 12.5%
Ag
4.00 · 12.5%
Pt
24.00 · 75.0%

能量与稳定性

凸包上方能量
0.0313
eV/atom
形成能
-0.4907
eV/atom
校正后总能量
-207.4118
eV
原始总能量
-207.4118
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0009
eV
费米能级态密度
29.0968
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_17_spg65

分解产物

ZrPt8 Ag3Pt2 ZrPt3

计算时间

2023-07-25 10:27:52.155794

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: agm005754622).

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 agm005754622
data_agm005754622
_cell_length_a     6.97449
_cell_length_b     6.97449
_cell_length_c     11.40459
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.54453
_cell_volume       522.79560
_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 0.75246 0.24754 0.50000 1.00000
  Zr2 Zr 0.24754 0.75246 0.50000 1.00000
  Zr3 Zr 0.00000 0.00000 0.75386 1.00000
  Zr4 Zr 0.00000 0.00000 0.24614 1.00000
  Ag1 Ag 0.74915 0.25085 0.00000 1.00000
  Ag2 Ag 0.25085 0.74915 0.00000 1.00000
  Ag3 Ag 0.50000 0.50000 0.75261 1.00000
  Ag4 Ag 0.50000 0.50000 0.24739 1.00000
  Pt1 Pt 0.75155 0.24845 0.74840 1.00000
  Pt2 Pt 0.12353 0.37388 0.87450 1.00000
  Pt3 Pt 0.87647 0.62612 0.87450 1.00000
  Pt4 Pt 0.24845 0.75155 0.74840 1.00000
  Pt5 Pt 0.62612 0.87647 0.87450 1.00000
  Pt6 Pt 0.37388 0.12353 0.87450 1.00000
  Pt7 Pt 0.50000 0.50000 0.50000 1.00000
  Pt8 Pt 0.87585 0.62462 0.62446 1.00000
  Pt9 Pt 0.62462 0.87585 0.62446 1.00000
  Pt10 Pt 0.75155 0.24845 0.25160 1.00000
  Pt11 Pt 0.12415 0.37538 0.37554 1.00000
  Pt12 Pt 0.87585 0.62462 0.37554 1.00000
  Pt13 Pt 0.24845 0.75155 0.25160 1.00000
  Pt14 Pt 0.62462 0.87585 0.37554 1.00000
  Pt15 Pt 0.37538 0.12415 0.37554 1.00000
  Pt16 Pt 0.50000 0.50000 0.00000 1.00000
  Pt17 Pt 0.87647 0.62612 0.12550 1.00000
  Pt18 Pt 0.62612 0.87647 0.12550 1.00000
  Pt19 Pt 0.00000 0.00000 0.50000 1.00000
  Pt20 Pt 0.37538 0.12415 0.62446 1.00000
  Pt21 Pt 0.12415 0.37538 0.62446 1.00000
  Pt22 Pt 0.00000 0.00000 0.00000 1.00000
  Pt23 Pt 0.37388 0.12353 0.12550 1.00000
  Pt24 Pt 0.12353 0.37388 0.12550 1.00000
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