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BaHf2Ru

Alexandria ALEX

Alex-ID: agm002881173 · 空间群: I4_1/amd (#141)

基础信息

化学式
BaHf2Ru
Alex-ID
agm002881173
元素数
3
位点数
8
空间群
I4_1/amd (#141)
晶系
tetragonal
体积
280.34
ų
晶胞参数 a
5.8160
Å
晶胞参数 b
5.8160
Å
晶胞参数 c
9.2519
Å
α 角
71.68
°
β 角
71.68
°
γ 角
90.00
°

组成

元素组成(原子分数)
组成信息
化学式
BaHf2Ru
Ru
2.00 · 25.0%
Hf
4.00 · 50.0%
Ba
2.00 · 25.0%

能量与稳定性

凸包上方能量
1.2304
eV/atom
形成能
0.8246
eV/atom
校正后总能量
-55.6141
eV
原始总能量
-55.6141
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0044
eV
费米能级态密度
13.5139
总磁矩
0.0002
μB

其他信息

原型 ID

ABC2_139_spg141

分解产物

Ba HfRu Hf

计算时间

2017-01-26 09:12:36

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: agm002881173).

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 agm002881173
data_agm002881173
_cell_length_a     5.81598
_cell_length_b     5.81598
_cell_length_c     9.25193
_cell_angle_alpha  71.68074
_cell_angle_beta   71.68074
_cell_angle_gamma  90.00000
_cell_volume       280.33563
_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 0.37514 0.12500 0.25000 1.00000
  Hf2 Hf 0.37486 0.62500 0.25000 1.00000
  Hf3 Hf 0.37500 0.62486 0.75000 1.00000
  Hf4 Hf 0.87500 0.62514 0.75000 1.00000
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  Ba2 Ba 0.75000 0.25000 0.50000 1.00000
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