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HfScNi

Alexandria ALEX

Alex-ID: agm005677430 · 空间群: Amm2 (#38)

Alexandria Database API

基础信息

化学式
HfScNi
Alex-ID
agm005677430
元素数
3
位点数
18
空间群
Amm2 (#38)
晶系
orthorhombic
体积
339.76
ų
晶胞参数 a
6.5666
Å
晶胞参数 b
8.0283
Å
晶胞参数 c
8.0283
Å
α 角
67.13
°
β 角
65.86
°
γ 角
65.86
°

组成

元素组成（原子分数）
组成信息
化学式
HfScNi
Hf
6.00 · 33.3%
Sc
6.00 · 33.3%
Ni
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0637
eV/atom
形成能
-0.3127
eV/atom
校正后总能量
-138.0416
eV
原始总能量
-138.0416
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
12.9508
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_7266_spg189

分解产物

HfScNi

计算时间

2023-06-18 11:04:59.878780

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: agm005677430).

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 agm005677430
data_agm005677430
_cell_length_a     6.56664
_cell_length_b     8.02829
_cell_length_c     8.02829
_cell_angle_alpha  67.12600
_cell_angle_beta   65.85992
_cell_angle_gamma  65.85992
_cell_volume       339.76244
_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 0.01831 0.00000 0.00000 1.00000
  Hf2 Hf 0.01831 0.50000 0.50000 1.00000
  Hf3 Hf 0.74995 0.36998 0.37003 1.00000
  Hf4 Hf 0.48996 0.63002 0.62997 1.00000
  Hf5 Hf 0.48996 0.12997 0.13002 1.00000
  Hf6 Hf 0.74995 0.87003 0.86998 1.00000
  Sc1 Sc 0.16424 0.04628 0.54628 1.00000
  Sc2 Sc 0.75679 0.95372 0.45372 1.00000
  Sc3 Sc 0.34587 0.74998 0.24998 1.00000
  Sc4 Sc 0.34583 0.25002 0.75002 1.00000
  Sc5 Sc 0.75673 0.45374 0.95374 1.00000
  Sc6 Sc 0.16420 0.54626 0.04626 1.00000
  Ni1 Ni 0.75775 0.25002 0.75002 1.00000
  Ni2 Ni 0.75779 0.74998 0.24998 1.00000
  Ni3 Ni 0.07921 0.16928 0.16926 1.00000
  Ni4 Ni 0.41775 0.83072 0.83074 1.00000
  Ni5 Ni 0.41775 0.33074 0.33072 1.00000
  Ni6 Ni 0.07921 0.66926 0.66928 1.00000
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