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Hf2Cu3Pd4

Alexandria ALEX

Alex-ID: agm005654320 · 空间群: C2/m (#12)

基础信息

化学式
Hf2Cu3Pd4
Alex-ID
agm005654320
元素数
3
位点数
9
空间群
C2/m (#12)
晶系
monoclinic
体积
137.96
ų
晶胞参数 a
3.9435
Å
晶胞参数 b
4.8072
Å
晶胞参数 c
8.4243
Å
α 角
72.80
°
β 角
76.46
°
γ 角
65.78
°

组成

元素组成(原子分数)
组成信息
化学式
Hf2Cu3Pd4
Hf
2.00 · 22.2%
Cu
3.00 · 33.3%
Pd
4.00 · 44.4%

能量与稳定性

凸包上方能量
0.0559
eV/atom
形成能
-0.5119
eV/atom
校正后总能量
-57.7653
eV
原始总能量
-57.7653
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
4.1402
总磁矩
0.0000
μB

其他信息

原型 ID

A2B3C4_298_spg12

分解产物

HfCuPd HfPd3 Cu

计算时间

2023-06-26 23:17:13.421143

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: agm005654320).

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 agm005654320
data_agm005654320
_cell_length_a     3.94355
_cell_length_b     4.80716
_cell_length_c     8.42430
_cell_angle_alpha  72.79541
_cell_angle_beta   76.46390
_cell_angle_gamma  65.78423
_cell_volume       137.96223
_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
  Hf1 Hf 0.32621 0.12055 0.22704 1.00000
  Hf2 Hf 0.67379 0.87945 0.77296 1.00000
  Cu1 Cu 0.34123 0.76710 0.55045 1.00000
  Cu2 Cu 0.00000 0.00000 0.00000 1.00000
  Cu3 Cu 0.65877 0.23290 0.44955 1.00000
  Pd1 Pd 0.66148 0.56652 0.11052 1.00000
  Pd2 Pd 0.01344 0.31094 0.66217 1.00000
  Pd3 Pd 0.98656 0.68906 0.33783 1.00000
  Pd4 Pd 0.33852 0.43348 0.88948 1.00000
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