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Hf4BePt

Alexandria ALEX

Alex-ID: agm005932012 · 空间群: I422 (#97)

基础信息

化学式
Hf4BePt
Alex-ID
agm005932012
元素数
3
位点数
6
空间群
I422 (#97)
晶系
tetragonal
体积
112.38
ų
晶胞参数 a
5.3457
Å
晶胞参数 b
5.3457
Å
晶胞参数 c
5.3457
Å
α 角
103.04
°
β 角
103.04
°
γ 角
123.27
°

组成

元素组成(原子分数)
组成信息
化学式
Hf4BePt
Hf
4.00 · 66.7%
Be
1.00 · 16.7%
Pt
1.00 · 16.7%

能量与稳定性

凸包上方能量
0.0476
eV/atom
形成能
-0.4144
eV/atom
校正后总能量
-52.1145
eV
原始总能量
-52.1145
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0324
eV
费米能级态密度
5.6172
总磁矩
0.0000
μB

其他信息

原型 ID

ABC4_2621_spg97

分解产物

Hf2Pt Hf2Be2Pt Hf

计算时间

2023-07-27 05:58:19.827205

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: agm005932012).

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 agm005932012
data_agm005932012
_cell_length_a     5.34567
_cell_length_b     5.34567
_cell_length_c     5.34567
_cell_angle_alpha  103.04340
_cell_angle_beta   103.04354
_cell_angle_gamma  123.27235
_cell_volume       112.38497
_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 0.59199 0.09199 0.18398 1.00000
  Hf2 Hf 0.90801 0.40801 0.81602 1.00000
  Hf3 Hf 0.09199 0.90801 0.50000 1.00000
  Hf4 Hf 0.40801 0.59199 0.50000 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.00000 1.00000
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