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HfThRh6

Alexandria ALEX

Alex-ID: agm070201207 · 空间群: P4/mmm (#123)

Alexandria Database API

基础信息

化学式
HfThRh6
Alex-ID
agm070201207
元素数
3
位点数
8
空间群
P4/mmm (#123)
晶系
tetragonal
体积
132.04
ų
晶胞参数 a
4.0494
Å
晶胞参数 b
4.0494
Å
晶胞参数 c
8.0524
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
HfThRh6
Hf
1.00 · 12.5%
Th
1.00 · 12.5%
Rh
6.00 · 75.0%

能量与稳定性

凸包上方能量
0.0015
eV/atom
形成能
-0.7298
eV/atom
校正后总能量
-67.3231
eV
原始总能量
-67.3231
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
7.3258
总磁矩
0.0000
μB

其他信息

原型 ID

ABC6_973_spg2

分解产物

Hf4ThRh15 ThRh3

计算时间

2024-12-04 09:25:34

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: agm070201207).

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 agm070201207
data_agm070201207
_cell_length_a     4.04940
_cell_length_b     4.04940
_cell_length_c     8.05243
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       132.04106
_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 0.50000 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.26553 1.00000
  Rh4 Rh 0.00000 0.50000 0.73447 1.00000
  Rh5 Rh 0.50000 0.00000 0.26553 1.00000
  Rh6 Rh 0.50000 0.00000 0.73447 1.00000
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