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HfSc4Co5

Alexandria ALEX

Alex-ID: agm058317704 · 空间群: C2/m (#12)

基础信息

化学式
HfSc4Co5
Alex-ID
agm058317704
元素数
3
位点数
10
空间群
C2/m (#12)
晶系
monoclinic
体积
153.18
ų
晶胞参数 a
6.9880
Å
晶胞参数 b
6.9880
Å
晶胞参数 c
5.4175
Å
α 角
75.16
°
β 角
75.16
°
γ 角
36.97
°

组成

元素组成(原子分数)
组成信息
化学式
HfSc4Co5
Hf
1.00 · 10.0%
Sc
4.00 · 40.0%
Co
5.00 · 50.0%

能量与稳定性

凸包上方能量
0.0022
eV/atom
形成能
-0.3762
eV/atom
校正后总能量
-74.6607
eV
原始总能量
-74.6607
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0110
eV
费米能级态密度
5.1706
总磁矩
1.3841
μB

其他信息

原型 ID

AB4C5_70_spg2

分解产物

HfSc5Co6 HfSc2Co3

计算时间

2024-10-26 02:23:54.782084

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: agm058317704).

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 agm058317704
data_agm058317704
_cell_length_a     6.98800
_cell_length_b     6.98800
_cell_length_c     5.41745
_cell_angle_alpha  75.15525
_cell_angle_beta   75.15525
_cell_angle_gamma  36.96813
_cell_volume       153.17529
_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
  Sc1 Sc 0.89895 0.89895 0.40517 1.00000
  Sc2 Sc 0.29868 0.29868 0.79995 1.00000
  Sc3 Sc 0.70132 0.70132 0.20005 1.00000
  Sc4 Sc 0.10105 0.10105 0.59483 1.00000
  Co1 Co 0.90278 0.90278 0.90379 1.00000
  Co2 Co 0.30315 0.30315 0.29509 1.00000
  Co3 Co 0.69685 0.69685 0.70491 1.00000
  Co4 Co 0.09722 0.09722 0.09621 1.00000
  Co5 Co 0.50000 0.50000 0.50000 1.00000
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