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Hf2Be2SiRh5

Alexandria ALEX

Alex-ID: agm005133586 · 空间群: P4/mbm (#127)

Alexandria Database API

基础信息

化学式
Hf2Be2SiRh5
Alex-ID
agm005133586
元素数
4
位点数
20
空间群
P4/mbm (#127)
晶系
tetragonal
体积
274.82
ų
晶胞参数 a
3.2330
Å
晶胞参数 b
9.2197
Å
晶胞参数 c
9.2197
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
Hf2Be2SiRh5
Hf
4.00 · 20.0%
Be
4.00 · 20.0%
Si
2.00 · 10.0%
Rh
10.00 · 50.0%

能量与稳定性

凸包上方能量
0.0017
eV/atom
形成能
-0.9076
eV/atom
校正后总能量
-157.2307
eV
原始总能量
-157.2307
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0154
eV
费米能级态密度
4.5134
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D5_48_spg127

分解产物

Hf2SiRh5 Be2SiRh3 HfSiRh Hf3Be2Rh5

计算时间

2022-07-14 15:55:24.918518

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: agm005133586).

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 agm005133586
data_agm005133586
_cell_length_a     3.23305
_cell_length_b     9.21968
_cell_length_c     9.21968
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       274.81708
_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 0.00000 0.67449 0.17449 1.00000
  Hf2 Hf 0.00000 0.32551 0.82551 1.00000
  Hf3 Hf 0.00000 0.17449 0.32551 1.00000
  Hf4 Hf 0.00000 0.82551 0.67449 1.00000
  Be1 Be 0.00000 0.12256 0.62256 1.00000
  Be2 Be 0.00000 0.87744 0.37744 1.00000
  Be3 Be 0.00000 0.62256 0.87744 1.00000
  Be4 Be 0.00000 0.37744 0.12256 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.20608 0.06955 1.00000
  Rh2 Rh 0.50000 0.79392 0.93045 1.00000
  Rh3 Rh 0.50000 0.06955 0.79392 1.00000
  Rh4 Rh 0.50000 0.70608 0.43045 1.00000
  Rh5 Rh 0.50000 0.93045 0.20608 1.00000
  Rh6 Rh 0.50000 0.29392 0.56955 1.00000
  Rh7 Rh 0.50000 0.56955 0.70608 1.00000
  Rh8 Rh 0.50000 0.43045 0.29392 1.00000
  Rh9 Rh 0.50000 0.50000 0.00000 1.00000
  Rh10 Rh 0.50000 0.00000 0.50000 1.00000
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