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Hf2NbPt2

Alexandria ALEX

Alex-ID: agm003003161 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Hf2NbPt2
Alex-ID
agm003003161
元素数
3
位点数
10
空间群
P4/mbm (#127)
晶系
tetragonal
体积
189.54
ų
晶胞参数 a
7.5789
Å
晶胞参数 b
7.5789
Å
晶胞参数 c
3.2998
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
Hf2NbPt2
Nb
2.00 · 20.0%
Hf
4.00 · 40.0%
Pt
4.00 · 40.0%

能量与稳定性

凸包上方能量
0.1999
eV/atom
形成能
-0.7120
eV/atom
校正后总能量
-91.4251
eV
原始总能量
-91.4251
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0027
eV
费米能级态密度
10.9488
总磁矩
0.1035
μB

其他信息

原型 ID

AB2C2_3_spg127

分解产物

Nb15Pt Hf2Nb2Pt HfPt

计算时间

2017-02-03 17:39:18

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: agm003003161).

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 agm003003161
data_agm003003161
_cell_length_a     7.57888
_cell_length_b     7.57888
_cell_length_c     3.29980
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       189.53857
_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
  Nb1 Nb 0.00000 0.00000 0.00000 1.00000
  Nb2 Nb 0.50000 0.50000 0.00000 1.00000
  Hf1 Hf 0.16835 0.66835 0.50000 1.00000
  Hf2 Hf 0.66835 0.83165 0.50000 1.00000
  Hf3 Hf 0.83165 0.33165 0.50000 1.00000
  Hf4 Hf 0.33165 0.16835 0.50000 1.00000
  Pt1 Pt 0.36883 0.86883 0.00000 1.00000
  Pt2 Pt 0.86883 0.63117 0.00000 1.00000
  Pt3 Pt 0.63117 0.13117 0.00000 1.00000
  Pt4 Pt 0.13117 0.36883 0.00000 1.00000
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