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Zr2PdPt6

Alexandria ALEX

Alex-ID: agm005672071 · 空间群: C2/m (#12)

基础信息

化学式
Zr2PdPt6
Alex-ID
agm005672071
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
150.01
ų
晶胞参数 a
3.9891
Å
晶胞参数 b
6.4548
Å
晶胞参数 c
6.4606
Å
α 角
107.61
°
β 角
107.98
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Zr2PdPt6
Zr
2.00 · 22.2%
Pd
1.00 · 11.1%
Pt
6.00 · 66.7%

能量与稳定性

凸包上方能量
0.1393
eV/atom
形成能
-0.7592
eV/atom
校正后总能量
-65.6501
eV
原始总能量
-65.6501
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0170
eV
费米能级态密度
6.8701
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C6_734_spg12

分解产物

Zr(Pd3Pt)2 Pd3Pt2 ZrPt3

计算时间

2023-07-10 19:40:14.966687

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: agm005672071).

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 agm005672071
data_agm005672071
_cell_length_a     3.98907
_cell_length_b     6.45481
_cell_length_c     6.46060
_cell_angle_alpha  107.61017
_cell_angle_beta   107.98229
_cell_angle_gamma  90.00000
_cell_volume       150.00860
_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 0.93997 0.17936 0.87993 1.00000
  Zr2 Zr 0.06003 0.82064 0.12007 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pt1 Pt 0.39458 0.83390 0.78915 1.00000
  Pt2 Pt 0.60542 0.16610 0.21085 1.00000
  Pt3 Pt 0.72145 0.83689 0.44290 1.00000
  Pt4 Pt 0.17046 0.50806 0.34093 1.00000
  Pt5 Pt 0.27855 0.16311 0.55710 1.00000
  Pt6 Pt 0.82954 0.49194 0.65907 1.00000
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