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Hf12In3Pt

Alexandria ALEX

Alex-ID: agm005875498 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Hf12In3Pt
Alex-ID
agm005875498
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
343.24
ų
晶胞参数 a
5.1321
Å
晶胞参数 b
5.1321
Å
晶胞参数 c
13.0317
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
Hf12In3Pt
Hf
12.00 · 75.0%
In
3.00 · 18.8%
Pt
1.00 · 6.3%

能量与稳定性

凸包上方能量
0.1518
eV/atom
形成能
-0.0935
eV/atom
校正后总能量
-135.3349
eV
原始总能量
-135.3349
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
17.7960
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C12_20_spg25

分解产物

Hf2Pt Hf3In Hf

计算时间

2023-07-21 14:27:31.560843

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: agm005875498).

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 agm005875498
data_agm005875498
_cell_length_a     5.13212
_cell_length_b     5.13212
_cell_length_c     13.03168
_cell_angle_alpha  90.00001
_cell_angle_beta   89.99999
_cell_angle_gamma  90.00111
_cell_volume       343.23735
_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 0.00000 1.00000
  Hf2 Hf 0.50000 0.50000 0.24949 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Hf4 Hf 0.50000 0.50000 0.75051 1.00000
  Hf5 Hf 0.50000 0.00000 0.11804 1.00000
  Hf6 Hf 0.50000 0.00000 0.37256 1.00000
  Hf7 Hf 0.50000 1.00000 0.62744 1.00000
  Hf8 Hf 0.50000 1.00000 0.88196 1.00000
  Hf9 Hf 1.00000 0.50000 0.11804 1.00000
  Hf10 Hf 1.00000 0.50000 0.37256 1.00000
  Hf11 Hf 0.00000 0.50000 0.62744 1.00000
  Hf12 Hf 0.00000 0.50000 0.88196 1.00000
  In1 In 0.00000 1.00000 0.24379 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 1.00000 0.00000 0.75621 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
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