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Hf5Sc2Co2Rh

Alexandria ALEX

Alex-ID: agm033350022 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Hf5Sc2Co2Rh
Alex-ID
agm033350022
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
384.88
ų
晶胞参数 a
10.8817
Å
晶胞参数 b
10.8817
Å
晶胞参数 c
3.2503
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
Hf5Sc2Co2Rh
Hf
10.00 · 50.0%
Sc
4.00 · 20.0%
Co
4.00 · 20.0%
Rh
2.00 · 10.0%

能量与稳定性

凸包上方能量
0.0001
eV/atom
形成能
-0.4076
eV/atom
校正后总能量
-176.2106
eV
原始总能量
-176.2106
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
12.6060
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_6_spg127

分解产物

Sc11Rh4 Hf4CoRh Sc57Rh13 Hf2Co

计算时间

2025-01-19 05:43:29

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: agm033350022).

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 agm033350022
data_agm033350022
_cell_length_a     10.88175
_cell_length_b     10.88175
_cell_length_c     3.25034
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       384.88085
_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 0.79813 0.93799 0.50000 1.00000
  Hf2 Hf 0.20187 0.06201 0.50000 1.00000
  Hf3 Hf 0.93799 0.20187 0.50000 1.00000
  Hf4 Hf 0.29813 0.56201 0.50000 1.00000
  Hf5 Hf 0.06201 0.79813 0.50000 1.00000
  Hf6 Hf 0.70187 0.43799 0.50000 1.00000
  Hf7 Hf 0.43799 0.29813 0.50000 1.00000
  Hf8 Hf 0.56201 0.70187 0.50000 1.00000
  Hf9 Hf 0.50000 0.00000 0.50000 1.00000
  Hf10 Hf 0.00000 0.50000 0.50000 1.00000
  Sc1 Sc 0.32247 0.82247 0.00000 1.00000
  Sc2 Sc 0.67753 0.17753 0.00000 1.00000
  Sc3 Sc 0.82247 0.67753 0.00000 1.00000
  Sc4 Sc 0.17753 0.32247 0.00000 1.00000
  Co1 Co 0.86933 0.36933 0.00000 1.00000
  Co2 Co 0.13067 0.63067 0.00000 1.00000
  Co3 Co 0.36933 0.13067 0.00000 1.00000
  Co4 Co 0.63067 0.86933 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.50000 0.50000 0.00000 1.00000
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