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Ba2HfRu

Alexandria ALEX

Alex-ID: agm002881160 · 空间群: I-42d (#122)

基础信息

化学式
Ba2HfRu
Alex-ID
agm002881160
元素数
3
位点数
8
空间群
I-42d (#122)
晶系
tetragonal
体积
355.84
ų
晶胞参数 a
12.0858
Å
晶胞参数 b
12.0858
Å
晶胞参数 c
8.8864
Å
α 角
47.16
°
β 角
47.16
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
Ba2HfRu
Ru
2.00 · 25.0%
Hf
2.00 · 25.0%
Ba
4.00 · 50.0%

能量与稳定性

凸包上方能量
0.9305
eV/atom
形成能
0.5247
eV/atom
校正后总能量
-41.9522
eV
原始总能量
-41.9522
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0614
eV
费米能级态密度
14.0764
总磁矩
0.0000
μB

其他信息

原型 ID

ABC2_317_spg122

分解产物

Ba HfRu

计算时间

2016-03-16 06:54:11

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: agm002881160).

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 agm002881160
data_agm002881160
_cell_length_a     12.08579
_cell_length_b     12.08579
_cell_length_c     8.88640
_cell_angle_alpha  47.15510
_cell_angle_beta   47.15510
_cell_angle_gamma  90.00000
_cell_volume       355.84369
_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
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
  Hf1 Hf 0.00000 0.00000 0.00000 1.00000
  Hf2 Hf 0.75000 0.25000 0.50000 1.00000
  Ba1 Ba 0.45560 0.12500 0.25000 1.00000
  Ba2 Ba 0.29440 0.62500 0.25000 1.00000
  Ba3 Ba 0.37500 0.54440 0.75000 1.00000
  Ba4 Ba 0.87500 0.70560 0.75000 1.00000
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