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Zr2TaAl5Pd2

Alexandria ALEX

Alex-ID: agm005143352 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Zr2TaAl5Pd2
Alex-ID
agm005143352
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
346.64
ų
晶胞参数 a
4.0964
Å
晶胞参数 b
9.1989
Å
晶胞参数 c
9.1989
Å
α 角
90.00
°
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
Zr2TaAl5Pd2
Zr
4.00 · 20.0%
Ta
2.00 · 10.0%
Al
10.00 · 50.0%
Pd
4.00 · 20.0%

能量与稳定性

凸包上方能量
0.1460
eV/atom
形成能
-0.5241
eV/atom
校正后总能量
-126.6062
eV
原始总能量
-126.6062
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
9.3023
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

Zr6Al16Pd7 Zr2Al3Pd Ta2Al AlPd

计算时间

2022-07-14 11:37:14.157401

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: agm005143352).

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 agm005143352
data_agm005143352
_cell_length_a     4.09640
_cell_length_b     9.19891
_cell_length_c     9.19891
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       346.63713
_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 0.00000 0.68183 0.18183 1.00000
  Zr2 Zr 0.00000 0.31817 0.81817 1.00000
  Zr3 Zr 0.00000 0.18183 0.31817 1.00000
  Zr4 Zr 0.00000 0.81817 0.68183 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  Ta2 Ta 0.00000 0.50000 0.50000 1.00000
  Al1 Al 0.50000 0.20496 0.05817 1.00000
  Al2 Al 0.50000 0.79504 0.94183 1.00000
  Al3 Al 0.50000 0.05817 0.79504 1.00000
  Al4 Al 0.50000 0.70496 0.44183 1.00000
  Al5 Al 0.50000 0.94183 0.20496 1.00000
  Al6 Al 0.50000 0.29504 0.55817 1.00000
  Al7 Al 0.50000 0.55817 0.70496 1.00000
  Al8 Al 0.50000 0.44183 0.29504 1.00000
  Al9 Al 0.50000 0.50000 0.00000 1.00000
  Al10 Al 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.00000 0.11618 0.61618 1.00000
  Pd2 Pd 0.00000 0.88382 0.38382 1.00000
  Pd3 Pd 0.00000 0.61618 0.88382 1.00000
  Pd4 Pd 0.00000 0.38382 0.11618 1.00000
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