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ZnIn2Ga2Pd5

Alexandria ALEX

Alex-ID: agm005140604 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
ZnIn2Ga2Pd5
Alex-ID
agm005140604
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
339.15
ų
晶胞参数 a
3.4606
Å
晶胞参数 b
9.8998
Å
晶胞参数 c
9.8998
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
ZnIn2Ga2Pd5
Zn
2.00 · 10.0%
In
4.00 · 20.0%
Ga
4.00 · 20.0%
Pd
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.1579
eV/atom
形成能
-0.4116
eV/atom
校正后总能量
-85.9131
eV
原始总能量
-85.9131
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
9.1997
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_47_spg127

分解产物

InPd ZnPd GaPd

计算时间

2022-07-15 06:53:05.671424

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: agm005140604).

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 agm005140604
data_agm005140604
_cell_length_a     3.46056
_cell_length_b     9.89977
_cell_length_c     9.89977
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       339.15375
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.00000 0.50000 0.50000 1.00000
  In1 In 0.00000 0.66345 0.16345 1.00000
  In2 In 0.00000 0.33655 0.83655 1.00000
  In3 In 0.00000 0.16345 0.33655 1.00000
  In4 In 0.00000 0.83655 0.66345 1.00000
  Ga1 Ga 0.00000 0.13478 0.63478 1.00000
  Ga2 Ga 0.00000 0.86522 0.36522 1.00000
  Ga3 Ga 0.00000 0.63478 0.86522 1.00000
  Ga4 Ga 0.00000 0.36522 0.13478 1.00000
  Pd1 Pd 0.50000 0.17827 0.10492 1.00000
  Pd2 Pd 0.50000 0.82173 0.89508 1.00000
  Pd3 Pd 0.50000 0.10492 0.82173 1.00000
  Pd4 Pd 0.50000 0.67827 0.39508 1.00000
  Pd5 Pd 0.50000 0.89508 0.17827 1.00000
  Pd6 Pd 0.50000 0.32173 0.60492 1.00000
  Pd7 Pd 0.50000 0.60492 0.67827 1.00000
  Pd8 Pd 0.50000 0.39508 0.32173 1.00000
  Pd9 Pd 0.50000 0.50000 0.00000 1.00000
  Pd10 Pd 0.50000 0.00000 0.50000 1.00000
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