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HfTiPd4

Alexandria ALEX

Alex-ID: agm005860141 · 空间群: C2/m (#12)

基础信息

化学式
HfTiPd4
Alex-ID
agm005860141
元素数
3
位点数
6
空间群
C2/m (#12)
晶系
monoclinic
体积
98.27
ų
晶胞参数 a
3.3864
Å
晶胞参数 b
4.9801
Å
晶胞参数 c
6.8370
Å
α 角
103.77
°
β 角
75.66
°
γ 角
70.12
°

组成

元素组成(原子分数)
组成信息
化学式
HfTiPd4
Hf
1.00 · 16.7%
Ti
1.00 · 16.7%
Pd
4.00 · 66.7%

能量与稳定性

凸包上方能量
0.0506
eV/atom
形成能
-0.7135
eV/atom
校正后总能量
-42.9006
eV
原始总能量
-42.9006
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0444
eV
费米能级态密度
4.1832
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_1110_spg12

分解产物

Ti3Pd5 HfPd3 Ti2Pd

计算时间

2023-07-31 14:04:06.656175

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: agm005860141).

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 agm005860141
data_agm005860141
_cell_length_a     3.38636
_cell_length_b     4.98008
_cell_length_c     6.83705
_cell_angle_alpha  103.76729
_cell_angle_beta   75.66165
_cell_angle_gamma  70.12371
_cell_volume       98.26889
_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 0.50000 0.50000 0.50000 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.81674 0.52780 0.83872 1.00000
  Pd2 Pd 0.34171 0.99606 0.32051 1.00000
  Pd3 Pd 0.18326 0.47220 0.16128 1.00000
  Pd4 Pd 0.65829 0.00394 0.67949 1.00000
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