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ZrSnPd5

Alexandria ALEX

Alex-ID: agm003759481 · 空间群: C2/c (#15)

基础信息

化学式
ZrSnPd5
Alex-ID
agm003759481
元素数
3
位点数
14
空间群
C2/c (#15)
晶系
monoclinic
体积
240.74
ų
晶胞参数 a
5.0737
Å
晶胞参数 b
5.0737
Å
晶胞参数 c
10.0468
Å
α 角
76.73
°
β 角
76.73
°
γ 角
97.07
°

组成

元素组成(原子分数)
组成信息
化学式
ZrSnPd5
Zr
2.00 · 14.3%
Sn
2.00 · 14.3%
Pd
10.00 · 71.4%

能量与稳定性

凸包上方能量
0.1478
eV/atom
形成能
-0.5443
eV/atom
校正后总能量
-84.6502
eV
原始总能量
-84.6502
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0286
eV
费米能级态密度
7.2268
总磁矩
0.0000
μB

其他信息

原型 ID

ABC5_332_spg15

分解产物

ZrPd3 SnPd2

计算时间

2022-04-19 21:36:12.308467

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: agm003759481).

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 agm003759481
data_agm003759481
_cell_length_a     5.07366
_cell_length_b     5.07366
_cell_length_c     10.04682
_cell_angle_alpha  76.73027
_cell_angle_beta   76.73027
_cell_angle_gamma  97.07202
_cell_volume       240.74355
_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 0.53975 0.46025 0.25000 1.00000
  Zr2 Zr 0.46025 0.53975 0.75000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.46090 0.76434 0.45429 1.00000
  Pd2 Pd 0.98744 0.42982 0.64958 1.00000
  Pd3 Pd 0.76434 0.46090 0.95429 1.00000
  Pd4 Pd 0.89761 0.10239 0.25000 1.00000
  Pd5 Pd 0.57018 0.01256 0.85042 1.00000
  Pd6 Pd 0.42982 0.98744 0.14958 1.00000
  Pd7 Pd 0.10239 0.89761 0.75000 1.00000
  Pd8 Pd 0.23566 0.53910 0.04571 1.00000
  Pd9 Pd 0.01256 0.57018 0.35042 1.00000
  Pd10 Pd 0.53910 0.23566 0.54571 1.00000
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