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HfPRh

Alexandria ALEX

Alex-ID: agm005683771 · 空间群: P2_1/m (#11)

Alexandria Database API

基础信息

化学式
HfPRh
Alex-ID
agm005683771
元素数
3
位点数
18
空间群
P2_1/m (#11)
晶系
monoclinic
体积
273.78
ų
晶胞参数 a
3.8029
Å
晶胞参数 b
6.4758
Å
晶胞参数 c
11.1174
Å
α 角
89.66
°
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
HfPRh
Hf
6.00 · 33.3%
P
6.00 · 33.3%
Rh
6.00 · 33.3%

能量与稳定性

凸包上方能量
0.0149
eV/atom
形成能
-1.2219
eV/atom
校正后总能量
-158.2826
eV
原始总能量
-158.2826
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0081
eV
费米能级态密度
5.5536
总磁矩
0.0000
μB

其他信息

原型 ID

ABC_268_spg11

分解产物

HfPRh

计算时间

2023-06-18 06:21:03.657227

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: agm005683771).

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 agm005683771
data_agm005683771
_cell_length_a     3.80288
_cell_length_b     6.47579
_cell_length_c     11.11736
_cell_angle_alpha  89.66354
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       273.77832
_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 0.75000 0.53286 0.38009 1.00000
  Hf2 Hf 0.25000 0.96876 0.71067 1.00000
  Hf3 Hf 0.75000 0.03124 0.28933 1.00000
  Hf4 Hf 0.75000 0.65570 0.07933 1.00000
  Hf5 Hf 0.25000 0.46714 0.61991 1.00000
  Hf6 Hf 0.25000 0.34430 0.92067 1.00000
  P1 P 0.25000 0.75627 0.91826 1.00000
  P2 P 0.75000 0.26384 0.74942 1.00000
  P3 P 0.75000 0.75512 0.58441 1.00000
  P4 P 0.75000 0.24373 0.08174 1.00000
  P5 P 0.25000 0.24488 0.41559 1.00000
  P6 P 0.25000 0.73616 0.25058 1.00000
  Rh1 Rh 0.25000 0.98900 0.09292 1.00000
  Rh2 Rh 0.25000 0.85117 0.45835 1.00000
  Rh3 Rh 0.75000 0.62672 0.79370 1.00000
  Rh4 Rh 0.75000 0.14883 0.54165 1.00000
  Rh5 Rh 0.25000 0.37328 0.20630 1.00000
  Rh6 Rh 0.75000 0.01100 0.90708 1.00000
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