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HfSiTc

Alexandria ALEX

Alex-ID: agm014653716 · 空间群: P-62m (#189)

Alexandria Database API

基础信息

化学式
HfSiTc
Alex-ID
agm014653716
元素数
3
位点数
9
空间群
P-62m (#189)
晶系
hexagonal
体积
142.43
ų
晶胞参数 a
6.9622
Å
晶胞参数 b
6.9622
Å
晶胞参数 c
3.3930
Å
α 角
90.00
°
β 角
90.00
°
γ 角
120.00
°

组成

元素组成（原子分数）
组成信息
化学式
HfSiTc
Hf
3.00 · 33.3%
Si
3.00 · 33.3%
Tc
3.00 · 33.3%

能量与稳定性

凸包上方能量
0.0000
eV/atom
形成能
-0.8986
eV/atom
校正后总能量
-85.3149
eV
原始总能量
-85.3149
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
2.9351
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_250_spg189

分解产物

HfSiTc

计算时间

2024-11-01 07:29:20.561720

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: agm014653716).

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 agm014653716
data_agm014653716
_cell_length_a     6.96220
_cell_length_b     6.96220
_cell_length_c     3.39302
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       142.43291
_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 0.40257 0.00000 0.00000 1.00000
  Hf2 Hf 0.00000 0.40257 0.00000 1.00000
  Hf3 Hf 0.59743 0.59743 0.00000 1.00000
  Si1 Si 0.33333 0.66667 0.50000 1.00000
  Si2 Si 0.66667 0.33333 0.50000 1.00000
  Si3 Si 0.00000 0.00000 0.00000 1.00000
  Tc1 Tc 0.74484 0.00000 0.50000 1.00000
  Tc2 Tc 0.00000 0.74484 0.50000 1.00000
  Tc3 Tc 0.25516 0.25516 0.50000 1.00000
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