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Hf6MoRh5

Alexandria ALEX

Alex-ID: agm006113365 · 空间群: Cmmm (#65)

Alexandria Database API

基础信息

化学式
Hf6MoRh5
Alex-ID
agm006113365
元素数
3
位点数
12
空间群
Cmmm (#65)
晶系
orthorhombic
体积
210.09
ų
晶胞参数 a
4.6164
Å
晶胞参数 b
6.5742
Å
晶胞参数 c
7.2972
Å
α 角
90.00
°
β 角
71.56
°
γ 角
90.00
°

组成

元素组成（原子分数）
组成信息
化学式
Hf6MoRh5
Rh
5.00 · 41.7%
Mo
1.00 · 8.3%
Hf
6.00 · 50.0%

能量与稳定性

凸包上方能量
0.0097
eV/atom
形成能
-0.7981
eV/atom
校正后总能量
-116.8866
eV
原始总能量
-116.8866
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
7.3239
总磁矩
0.0000
μB

其他信息

原型 ID

AB5C6_47_spg65

分解产物

Hf4MoRh3 HfRh

计算时间

2023-09-01 12:04:57.769494

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: agm006113365).

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 agm006113365
data_agm006113365
_cell_length_a     4.61636
_cell_length_b     6.57417
_cell_length_c     7.29718
_cell_angle_alpha  90.00031
_cell_angle_beta   71.55999
_cell_angle_gamma  90.00098
_cell_volume       210.08946
_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
  Rh1 Rh 0.66691 0.50000 0.66619 1.00000
  Rh2 Rh 0.33147 1.00000 0.33707 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
  Rh4 Rh 0.66853 0.00000 0.66293 1.00000
  Rh5 Rh 0.33309 0.50000 0.33381 1.00000
  Mo1 Mo 0.00000 0.00000 0.00000 1.00000
  Hf1 Hf 0.83406 0.74910 0.33189 1.00000
  Hf2 Hf 0.83406 0.25090 0.33189 1.00000
  Hf3 Hf 0.50003 0.24959 0.00000 1.00000
  Hf4 Hf 0.49997 0.75041 1.00000 1.00000
  Hf5 Hf 0.16594 0.74910 0.66811 1.00000
  Hf6 Hf 0.16594 0.25090 0.66811 1.00000
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