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ZrNbPd

Alexandria ALEX

Alex-ID: agm005695503 · 空间群: P4/nmm (#129)

基础信息

化学式
ZrNbPd
Alex-ID
agm005695503
元素数
3
位点数
6
空间群
P4/nmm (#129)
晶系
tetragonal
体积
112.18
ų
晶胞参数 a
3.4494
Å
晶胞参数 b
3.4492
Å
晶胞参数 c
9.4288
Å
α 角
89.99
°
β 角
90.00
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
ZrNbPd
Zr
2.00 · 33.3%
Nb
2.00 · 33.3%
Pd
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0211
eV/atom
形成能
-0.4147
eV/atom
校正后总能量
-50.1098
eV
原始总能量
-50.1098
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0001
eV
费米能级态密度
3.9315
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_86_spg129

分解产物

Nb15Pd Zr2Nb2Pd Zr7Pd10

计算时间

2023-06-19 13:09:37.654409

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: agm005695503).

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 agm005695503
data_agm005695503
_cell_length_a     3.44942
_cell_length_b     3.44924
_cell_length_c     9.42877
_cell_angle_alpha  89.99477
_cell_angle_beta   90.00059
_cell_angle_gamma  90.00056
_cell_volume       112.18246
_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 0.87204 0.29091 0.48694 1.00000
  Zr2 Zr 0.37278 0.79137 0.02536 1.00000
  Nb1 Nb 0.87253 0.29129 0.82899 1.00000
  Nb2 Nb 0.37222 0.79106 0.68331 1.00000
  Pd1 Pd 0.87280 0.29116 0.17057 1.00000
  Pd2 Pd 0.37219 0.79089 0.34173 1.00000
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