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Hf12TaIn3

Alexandria ALEX

Alex-ID: agm005908994 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
Hf12TaIn3
Alex-ID
agm005908994
元素数
3
位点数
16
空间群
P4/mmm (#123)
晶系
tetragonal
体积
347.12
ų
晶胞参数 a
4.4237
Å
晶胞参数 b
4.4237
Å
晶胞参数 c
17.7382
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
Hf12TaIn3
Hf
12.00 · 75.0%
Ta
1.00 · 6.3%
In
3.00 · 18.8%

能量与稳定性

凸包上方能量
0.0339
eV/atom
形成能
-0.0660
eV/atom
校正后总能量
-140.6593
eV
原始总能量
-140.6593
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0078
eV
费米能级态密度
15.9796
总磁矩
0.0000
μB

其他信息

原型 ID

AB3C12_5_spg123

分解产物

Hf3In Hf Ta

计算时间

2023-07-21 14:27:57.086001

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: agm005908994).

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 agm005908994
data_agm005908994
_cell_length_a     4.42370
_cell_length_b     4.42369
_cell_length_c     17.73822
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       347.12062
_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 0.25217 1.00000
  Hf3 Hf 0.50000 0.50000 0.50000 1.00000
  Hf4 Hf 0.50000 0.50000 0.74783 1.00000
  Hf5 Hf 0.50000 0.00000 0.12160 1.00000
  Hf6 Hf 0.50000 0.00000 0.37559 1.00000
  Hf7 Hf 0.50000 0.00000 0.62441 1.00000
  Hf8 Hf 0.50000 0.00000 0.87840 1.00000
  Hf9 Hf 0.00000 0.50000 0.12160 1.00000
  Hf10 Hf 0.00000 0.50000 0.37559 1.00000
  Hf11 Hf 0.00000 0.50000 0.62441 1.00000
  Hf12 Hf 0.00000 0.50000 0.87840 1.00000
  Ta1 Ta 0.00000 0.00000 0.00000 1.00000
  In1 In 0.00000 0.00000 0.24918 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.00000 0.00000 0.75082 1.00000
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