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HfCdPd

Alexandria ALEX

Alex-ID: agm003600596 · 空间群: P4/nmm (#129)

基础信息

化学式
HfCdPd
Alex-ID
agm003600596
元素数
3
位点数
6
空间群
P4/nmm (#129)
晶系
tetragonal
体积
117.39
ų
晶胞参数 a
3.4713
Å
晶胞参数 b
3.4713
Å
晶胞参数 c
10.9108
Å
α 角
71.43
°
β 角
71.43
°
γ 角
89.99
°

组成

元素组成(原子分数)
组成信息
化学式
HfCdPd
Hf
2.00 · 33.3%
Cd
2.00 · 33.3%
Pd
2.00 · 33.3%

能量与稳定性

凸包上方能量
0.0933
eV/atom
形成能
-0.3756
eV/atom
校正后总能量
-34.3930
eV
原始总能量
-34.3930
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0302
eV
费米能级态密度
2.3504
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_260_spg129

分解产物

Hf2CdPd2 Cd

计算时间

2022-03-09 11:46:19.419741

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: agm003600596).

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 agm003600596
data_agm003600596
_cell_length_a     3.47129
_cell_length_b     3.47129
_cell_length_c     10.91081
_cell_angle_alpha  71.43384
_cell_angle_beta   71.43374
_cell_angle_gamma  89.98936
_cell_volume       117.39373
_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 0.54127 0.54128 0.20860 1.00000
  Hf2 Hf 0.45873 0.45872 0.79140 1.00000
  Cd1 Cd 0.16128 0.16128 0.58882 1.00000
  Cd2 Cd 0.83872 0.83872 0.41118 1.00000
  Pd1 Pd 0.83295 0.83295 0.91706 1.00000
  Pd2 Pd 0.16705 0.16705 0.08294 1.00000
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