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Hf2MgCuPt5

Alexandria ALEX

Alex-ID: agm005175903 · 空间群: I4/mcm (#140)

Alexandria Database API

基础信息

化学式
Hf2MgCuPt5
Alex-ID
agm005175903
元素数
4
位点数
18
空间群
I4/mcm (#140)
晶系
tetragonal
体积
329.85
ų
晶胞参数 a
7.8926
Å
晶胞参数 b
7.8926
Å
晶胞参数 c
7.6932
Å
α 角
120.86
°
β 角
120.86
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Hf2MgCuPt5
Hf
4.00 · 22.2%
Mg
2.00 · 11.1%
Cu
2.00 · 11.1%
Pt
10.00 · 55.6%

能量与稳定性

凸包上方能量
0.5285
eV/atom
形成能
-0.4093
eV/atom
校正后总能量
-119.5713
eV
原始总能量
-119.5713
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
9.3445
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2D5_231_spg140

分解产物

HfMg2Pt3 HfCuPt2 HfPt3

计算时间

2023-01-16 05:07:23.800962

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: agm005175903).

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 agm005175903
data_agm005175903
_cell_length_a     7.89257
_cell_length_b     7.89257
_cell_length_c     7.69321
_cell_angle_alpha  120.86100
_cell_angle_beta   120.86100
_cell_angle_gamma  90.00000
_cell_volume       329.85167
_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 0.12695 0.37305 0.00000 1.00000
  Hf2 Hf 0.62695 0.12695 0.00000 1.00000
  Hf3 Hf 0.37305 0.87305 1.00000 1.00000
  Hf4 Hf 0.87305 0.62695 0.00000 1.00000
  Mg1 Mg 0.25000 0.25000 0.50000 1.00000
  Mg2 Mg 0.75000 0.75000 0.50000 1.00000
  Cu1 Cu 0.25000 0.75000 0.50000 1.00000
  Cu2 Cu 0.75000 0.25000 0.50000 1.00000
  Pt1 Pt 0.94724 0.44724 0.27007 1.00000
  Pt2 Pt 0.67716 0.17716 0.72993 1.00000
  Pt3 Pt 0.05276 0.55276 0.72993 1.00000
  Pt4 Pt 0.17716 0.05276 0.72993 1.00000
  Pt5 Pt 0.55276 0.67716 0.72993 1.00000
  Pt6 Pt 0.82284 0.94724 0.27007 1.00000
  Pt7 Pt 0.44724 0.32284 0.27007 1.00000
  Pt8 Pt 0.32284 0.82284 0.27007 1.00000
  Pt9 Pt 0.50000 0.50000 0.00000 1.00000
  Pt10 Pt 0.00000 0.00000 0.00000 1.00000
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