导航

HEAS Data Platform · 材料科学计算数据库

ZrPt6Au

Alexandria ALEX

Alex-ID: agm005804255 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
ZrPt6Au
Alex-ID
agm005804255
元素数
3
位点数
32
空间群
Cmmm (#65)
晶系
orthorhombic
体积
526.57
ų
晶胞参数 a
6.9907
Å
晶胞参数 b
6.9907
Å
晶胞参数 c
11.4295
Å
α 角
90.00
°
β 角
90.00
°
γ 角
109.48
°

组成

元素组成（原子分数）
组成信息
化学式
ZrPt6Au
Zr
4.00 · 12.5%
Pt
24.00 · 75.0%
Au
4.00 · 12.5%

能量与稳定性

凸包上方能量
0.0403
eV/atom
形成能
-0.4770
eV/atom
校正后总能量
-208.6773
eV
原始总能量
-208.6773
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0122
eV
费米能级态密度
29.7778
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_17_spg65

分解产物

PtAu6 ZrPt8 ZrPt3

计算时间

2023-07-25 10:38:25.505429

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: agm005804255).

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 agm005804255
data_agm005804255
_cell_length_a     6.99069
_cell_length_b     6.99069
_cell_length_c     11.42948
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.48363
_cell_volume       526.57166
_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 0.75288 0.24712 0.50000 1.00000
  Zr2 Zr 0.24712 0.75288 0.50000 1.00000
  Zr3 Zr 0.00000 0.00000 0.75340 1.00000
  Zr4 Zr 0.00000 0.00000 0.24660 1.00000
  Pt1 Pt 0.75216 0.24784 0.74677 1.00000
  Pt2 Pt 0.12261 0.37275 0.87392 1.00000
  Pt3 Pt 0.87739 0.62725 0.87392 1.00000
  Pt4 Pt 0.24784 0.75216 0.74677 1.00000
  Pt5 Pt 0.62725 0.87739 0.87392 1.00000
  Pt6 Pt 0.37275 0.12261 0.87392 1.00000
  Pt7 Pt 0.50000 0.50000 0.50000 1.00000
  Pt8 Pt 0.87591 0.62473 0.62407 1.00000
  Pt9 Pt 0.62473 0.87591 0.62407 1.00000
  Pt10 Pt 0.75216 0.24784 0.25323 1.00000
  Pt11 Pt 0.12409 0.37527 0.37593 1.00000
  Pt12 Pt 0.87591 0.62473 0.37593 1.00000
  Pt13 Pt 0.24784 0.75216 0.25323 1.00000
  Pt14 Pt 0.62473 0.87591 0.37593 1.00000
  Pt15 Pt 0.37527 0.12409 0.37593 1.00000
  Pt16 Pt 0.50000 0.50000 0.00000 1.00000
  Pt17 Pt 0.87739 0.62725 0.12608 1.00000
  Pt18 Pt 0.62725 0.87739 0.12608 1.00000
  Pt19 Pt 0.00000 0.00000 0.50000 1.00000
  Pt20 Pt 0.37527 0.12409 0.62407 1.00000
  Pt21 Pt 0.12409 0.37527 0.62407 1.00000
  Pt22 Pt 0.00000 0.00000 0.00000 1.00000
  Pt23 Pt 0.37275 0.12261 0.12608 1.00000
  Pt24 Pt 0.12261 0.37275 0.12608 1.00000
  Au1 Au 0.74939 0.25061 0.00000 1.00000
  Au2 Au 0.25061 0.74939 0.00000 1.00000
  Au3 Au 0.50000 0.50000 0.75371 1.00000
  Au4 Au 0.50000 0.50000 0.24629 1.00000
获取直接链接